General Information of the Compound
Compound ID
CP0446070
Compound Name
(3R,5S)-N,1-dibenzyl-N,3,5-trimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
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Structure
Formula
C27H31N3O
Molecular Weight
413.565
Canonical SMILES
C[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1C(=O)N(C)Cc1ccccc1
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InChI
InChI=1S/C27H31N3O/c1-21-18-29(20-24-14-8-5-9-15-24)26-17-11-10-16-25(26)22(2)30(21)27(31)28(3)19-23-12-6-4-7-13-23/h4-17,21-22H,18-20H2,1-3H3/t21-,22+/m1/s1
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InChIKey
AZYQONGTQTXNKA-YADHBBJMSA-N
Physicochemical Property
logP
5.7103
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
26.79
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
31

"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: 134147142
ChEMBL ID
CHEMBL3951240
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 = 457 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 = 835 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 = 892 nM
   TI
   LI
   LO
   TS