General Information of the Compound
Compound ID
CP0377007
Compound Name
(3R,5S)-N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1-(3-methylbutyl)-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepine-4-carboxamide
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Structure
Formula
C24H34N4O2
Molecular Weight
410.562
Canonical SMILES
COc1ccc(CNC(=O)N2[C@H](C)CN(CCC(C)C)c3cnccc3[C@@H]2C)cc1
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InChI
InChI=1S/C24H34N4O2/c1-17(2)11-13-27-16-18(3)28(19(4)22-10-12-25-15-23(22)27)24(29)26-14-20-6-8-21(30-5)9-7-20/h6-10,12,15,17-19H,11,13-14,16H2,1-5H3,(H,26,29)/t18-,19+/m1/s1
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InChIKey
XQYOVNZLIOPUGU-MOPGFXCFSA-N
Physicochemical Property
logP
4.6176
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
57.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 134132801
ChEMBL ID
CHEMBL3910085
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: PT03095, Voltage-dependent T-type calcium channel subunit alpha-1G
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 76 nM
   TI
   LI
   LO
   TS
Protein ID: PT04557, Voltage-dependent T-type calcium channel subunit alpha-1H
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 55 nM
   TI
   LI
   LO
   TS
Protein ID: PT02881, Voltage-dependent T-type calcium channel subunit alpha-1I
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 25 nM
   TI
   LI
   LO
   TS