General Information of the Compound
Compound ID
CP0388927
Compound Name
(1S)-1-[6-[4-(1H-imidazol-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridin-2-yl]ethane-1,2-diol
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Structure
Formula
C27H26F3N5O2
Molecular Weight
509.532
Canonical SMILES
OC[C@@H](O)c1cccc(n1)-c1ccc2N(CCN(Cc3ncc[nH]3)Cc2c1)c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C27H26F3N5O2/c28-27(29,30)20-5-7-21(8-6-20)35-13-12-34(16-26-31-10-11-32-26)15-19-14-18(4-9-24(19)35)22-2-1-3-23(33-22)25(37)17-36/h1-11,14,25,36-37H,12-13,15-17H2,(H,31,32)/t25-/m1/s1
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InChIKey
MFDGNPAZLBCEPL-RUZDIDTESA-N
Physicochemical Property
logP
4.6701
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
88.51
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 118255641
ChEMBL ID
CHEMBL3577030
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: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 670 nM
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