General Information of the Compound
Compound ID
CP0446026
Compound Name
(3R,5S)-1-benzyl-3,5-dimethyl-8-methylsulfonyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
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Structure
Formula
C25H28N4O3S
Molecular Weight
464.591
Canonical SMILES
C[C@@H]1CN(Cc2ccccc2)c2cc(ccc2[C@H](C)N1C(=O)Nc1cccnc1)S(C)(=O)=O
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InChI
InChI=1S/C25H28N4O3S/c1-18-16-28(17-20-8-5-4-6-9-20)24-14-22(33(3,31)32)11-12-23(24)19(2)29(18)25(30)27-21-10-7-13-26-15-21/h4-15,18-19H,16-17H2,1-3H3,(H,27,30)/t18-,19+/m1/s1
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InChIKey
BORYATIHUWWRHT-MOPGFXCFSA-N
Physicochemical Property
logP
4.4889
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
82.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 134157075
ChEMBL ID
CHEMBL3982832
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 > 10000 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 > 8000 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 > 10000 nM
   TI
   LI
   LO
   TS