General Information of the Compound
Compound ID
CP0053192
Compound Name
3-[[(4,7-Dichlorobenzoxazol-2-yl)-methyl]amino]-5-ethyl-6-methylpyridin-2(1H)-one
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Synonyms
135525-78-9
2(1H)-Pyridinone, 3-(((4,7-dichloro-2-benzoxazolyl)methyl)amino)-5-ethyl-6-methyl-
3-(((4,7-Dichloro-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
4660N666EZ
AC1L22E2
AC1Q69B2
ACMC-20mvsm
AKOS030539285
BDBM1317
CHEMBL268871
CTK0H5173
DTXSID10159457
L 697,661
L 697661
L-697,661
L-697661
L697,661
LS-186956
LS-187602
SCHEMBL599639
UNII-4660N666EZ
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Structure
Formula
C16H15Cl2N3O2
Molecular Weight
352.221
Canonical SMILES
CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(=O)[nH]c1C
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InChI
InChI=1S/C16H15Cl2N3O2/c1-3-9-6-12(16(22)20-8(9)2)19-7-13-21-14-10(17)4-5-11(18)15(14)23-13/h4-6,19H,3,7H2,1-2H3,(H,20,22)
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InChIKey
WHFRDXVXYMGAJD-UHFFFAOYSA-N
CAS
135525-78-9
Physicochemical Property
logP
4.30582
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
70.92
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 65002
SID: 12014636
ChEMBL ID
CHEMBL268871
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: 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)  1
1
EC50 = 7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM
2 IC50 = 19 nM
3 IC50 = 20 nM
4 IC50 = 35 nM
5 IC50 = 100 nM
6 IC50 = 110 nM
7 IC50 = 130 nM
8 IC50 = 150 nM
9 IC50 = 220 nM
10 IC50 = 230 nM
11 IC50 = 270 nM
12 IC50 = 280 nM
13 IC50 = 290 nM
14 IC50 = 320 nM
15 IC50 = 430 nM
16 IC50 = 800 nM
17 IC50 = 850 nM
18 IC50 = 1405 nM
19 IC50 = 1600 nM
20 IC50 = 2700 nM
21 IC50 = 7700 nM
22 IC50 = 15000 nM
23 IC50 > 10000 nM
24 IC50 > 60000 nM
Clinical Information about the Compound
Drug 1 ( L-697,661 )
Drug Name L-697,661
Indication
Human immunodeficiency virus infection
Phase 2