Compound Information

General Information of the Compound

Compound ID

CP0039375

Compound Name

11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2 ,3 -e][1,4]diazepin-6-one

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Synonyms

11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE

11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one

11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one & PRO 140 (Anti-CCR5 monoclonal antibody)

11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one

BI RG 587

BI-RG-587

BI-RG-587 & CD4-IgG

BIRG 0587

BIRG 587

BIRG-0587

BIRG-587

BIRG587

Cahill May Roberts Brand of Nevirapine

N11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e]-[1,4]diazepin-6-one & CD4-immunoadhesin

NEV

NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE

NVP

Nevirapine

Nevirapine & CD4-IgG

Nevirapine & PRO 140

Nevirapine (JAN/USP/INN)

Nevirapine [USAN:INN]

Promeco Brand of Nevirapine

Viramune

Viramune (TN)

Viramune(TM)

Viramune, BI-RG 587, Nevirapine

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Structure

Formula

C15H14N4O

Molecular Weight

266.304

Canonical SMILES

Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12

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InChI

InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)

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InChIKey

NQDJXKOVJZTUJA-UHFFFAOYSA-N

CAS

129618-40-2

Physicochemical Property

logP	2.65122
Rotatable Bonds	1
Heavy Atom Count	20
Polar Areas	58.12
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Complexity	20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID

CID: 4463

SID: 14872507

ChEMBL ID

CHEMBL57

DrugBank ID

DB00238

Map of Molecular Bioactivity Related to the Compound

Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity

Table of Molecular Bioactivities Related to the Compound

Protein ID: PT06109, Geminin

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000015	SW480 Cell Line Info	Homo sapiens (Human)	1
1	Potency ~ 29092.9 nM Bioactivity Info	TI LI LO TS

Protein ID: PT00549, Reverse transcriptase

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000247	MT-4 Cell Line Info	Homo sapiens (Human)	9
1	EC50 = 168 nM Bioactivity Info	TI LI LO TS
2	EC50 = 622 nM Bioactivity Info	TI LI LO TS
3	EC50 = 1201.7 nM Bioactivity Info	TI LI LO TS
4	EC50 = 3154.3 nM Bioactivity Info	TI LI LO TS
5	EC50 = 3922 nM Bioactivity Info	TI LI LO TS
6	EC50 = 4694 nM Bioactivity Info	TI LI LO TS
7	EC50 = 6496.4 nM Bioactivity Info	TI LI LO TS
8	EC50 = 8041 nM Bioactivity Info	TI LI LO TS
9	EC50 = 9074 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 860 nM
2	IC50 = 7130 nM
3	IC50 = 67600 nM

Protein ID: PT00005, Reverse transcriptase/RNaseH

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000247	MT-4 Cell Line Info	Homo sapiens (Human)	15
1	EC50 = 52 nM Bioactivity Info	TI LI LO TS
2	EC50 = 75 nM Bioactivity Info	TI LI LO TS
3	EC50 = 124 nM Bioactivity Info	TI LI LO TS
4	EC50 = 240 nM Bioactivity Info	TI LI LO TS
5	EC50 = 271 nM Bioactivity Info	TI LI LO TS
6	EC50 = 450 nM Bioactivity Info	TI LI LO TS
7	EC50 = 2100 nM Bioactivity Info	TI LI LO TS
8	EC50 = 3900 nM Bioactivity Info	TI LI LO TS
9	EC50 = 5390 nM Bioactivity Info	TI LI LO TS
10	EC50 = 9590 nM Bioactivity Info	TI LI LO TS
11	EC50 > 15000 nM Bioactivity Info	TI LI LO TS
12	EC50 > 15020 nM Bioactivity Info	TI LI LO TS
13	EC50 > 7500 nM Bioactivity Info	TI LI LO TS
14	IC50 = 250 nM Bioactivity Info	TI LI LO TS
15	IC50 = 590 nM Bioactivity Info	TI LI LO TS
CL000025	HEK-293T Cell Line Info	Homo sapiens (Human)	4
1	IC50 = 60 nM Bioactivity Info	TI LI LO TS
2	IC50 = 860 nM Bioactivity Info	TI LI LO TS
3	IC50 = 5750 nM Bioactivity Info	TI LI LO TS
4	IC50 = 6650 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	EC50 = 3.6 nM
2	EC50 = 20 nM
3	EC50 = 26 nM
4	EC50 = 30 nM
5	EC50 = 53 nM
6	EC50 = 70 nM
7	EC50 = 100 nM
8	EC50 = 110 nM
9	EC50 = 250 nM
10	EC50 = 380 nM
11	EC50 = 1700 nM
12	EC50 = 4106 nM
13	EC50 = 8026 nM
14	EC50 = 8082 nM
15	IC50 = 0.337965 nM
16	IC50 = 1.3 nM
17	IC50 = 1.9 nM
18	IC50 = 60 nM
19	IC50 = 73 nM
20	IC50 = 80 nM
21	IC50 = 84 nM
22	IC50 = 100 nM
23	IC50 = 110 nM
24	IC50 = 114 nM
25	IC50 = 130 nM
26	IC50 = 137 nM
27	IC50 = 160 nM
28	IC50 = 170 nM
29	IC50 = 176 nM
30	IC50 = 180 nM
31	IC50 = 181 nM
32	IC50 = 200 nM
33	IC50 = 230 nM
34	IC50 = 250 nM
35	IC50 = 270 nM
36	IC50 = 280 nM
37	IC50 = 300 nM
38	IC50 = 320 nM
39	IC50 = 400 nM
40	IC50 = 404 nM
41	IC50 = 430 nM
42	IC50 = 450 nM
43	IC50 = 480 nM
44	IC50 = 500 nM
45	IC50 = 510 nM
46	IC50 = 550 nM
47	IC50 = 552 nM
48	IC50 = 575 nM
49	IC50 = 580 nM
50	IC50 = 590 nM
51	IC50 = 595 nM
52	IC50 = 600 nM
53	IC50 = 620 nM
54	IC50 = 625 nM
55	IC50 = 670 nM
56	IC50 = 700 nM
57	IC50 = 705 nM
58	IC50 = 778 nM
59	IC50 = 900 nM
60	IC50 = 920 nM
61	IC50 = 1000 nM
62	IC50 = 1060 nM
63	IC50 = 1150 nM
64	IC50 = 1200 nM
65	IC50 = 1350 nM
66	IC50 = 1389.410439 nM
67	IC50 = 1390 nM
68	IC50 = 1480 nM
69	IC50 = 1550 nM
70	IC50 = 1700 nM
71	IC50 = 1795 nM
72	IC50 = 1850 nM
73	IC50 = 2110 nM
74	IC50 = 2320 nM
75	IC50 = 2400 nM
76	IC50 = 2500 nM
77	IC50 = 2600 nM
78	IC50 = 2700 nM
79	IC50 = 2740 nM
80	IC50 = 3000 nM
81	IC50 = 3100 nM
82	IC50 = 3200 nM
83	IC50 = 3500 nM
84	IC50 = 3930 nM
85	IC50 = 4100 nM
86	IC50 = 4120 nM
87	IC50 = 4390 nM
88	IC50 = 4400 nM
89	IC50 = 4450 nM
90	IC50 = 4650 nM
91	IC50 = 4848 nM
92	IC50 = 5500 nM
93	IC50 = 6000 nM
94	IC50 = 6200 nM
95	IC50 = 6440 nM
96	IC50 = 7000 nM
97	IC50 = 7500 nM
98	IC50 = 8780 nM
99	IC50 = 8800 nM
100	IC50 = 9000 nM
101	IC50 = 10600 nM
102	IC50 = 11000 nM
103	IC50 = 11800 nM
104	IC50 = 13000 nM
105	IC50 = 13200 nM
106	IC50 = 23000 nM
107	IC50 = 31000 nM
108	IC50 < 500 nM
109	IC50 > 20000 nM
110	IC50 > 60000 nM
111	IC50 > 100000 nM
112	Ki = 400 nM
113	Ki = 500 nM
114	Ki = 7000 nM
115	Ki = 9000 nM
116	Ki = 10000 nM
117	Ki = 18000 nM
118	Ki = 36000 nM

Cell Viability or Cytotoxicity Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000247	MT-4 Cell Line Info	Homo sapiens (Human)	3
1	CC50 > 7500 nM	TI LI LO TS
2	CC50 > 15000 nM	TI LI LO TS
3	CC50 > 200000 nM	TI LI LO TS

Clinical Information about the Compound

Drug 1 ( Nevirapine )

Drug Name	Nevirapine
Company	Boehringer Ingelheim
Indication	Human immunodeficiency virus infection Approved

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About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han