General Information of the Compound
Compound ID
CP0382615
Compound Name
(3R)-N,1-dibenzyl-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
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Structure
Formula
C25H27N3O
Molecular Weight
385.511
Canonical SMILES
C[C@@H]1CN(Cc2ccccc2)c2ccccc2CN1C(=O)NCc1ccccc1
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InChI
InChI=1S/C25H27N3O/c1-20-17-27(18-22-12-6-3-7-13-22)24-15-9-8-14-23(24)19-28(20)25(29)26-16-21-10-4-2-5-11-21/h2-15,20H,16-19H2,1H3,(H,26,29)/t20-/m1/s1
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InChIKey
WZLIQSYWLDAIOK-HXUWFJFHSA-N
Physicochemical Property
logP
4.8071
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
35.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
29

"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: 134155552
ChEMBL ID
CHEMBL3959377
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 = 102 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 = 141 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 = 26 nM
   TI
   LI
   LO
   TS