General Information of the Compound
Compound ID
CP0010498
Compound Name
(4aR,5aS,8aR,13aS,15E,15aR,15bR)-15-hydroxyimino-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
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Structure
Formula
C21H21N3O3
Molecular Weight
363.417
Canonical SMILES
O\N=C1/[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N(c2ccccc62)C1=O
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InChI
InChI=1S/C21H21N3O3/c25-20-17(22-26)18-16-12-9-15-21(6-7-23(15)10-11(12)5-8-27-18)13-3-1-2-4-14(13)24(20)19(16)21/h1-5,12,15-16,18-19,26H,6-10H2/b22-17+/t12-,15-,16-,18+,19-,21+/m0/s1
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InChIKey
CMOAVMXESDVBSR-SJOSXICLSA-N
Physicochemical Property
logP
1.5326
Rotatable Bonds
0
Heavy Atom Count
27
Polar Areas
65.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 99118914
ChEMBL ID
CHEMBL4089150
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: PT05068, Glycine receptor subunit alpha-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 82 nM
   TI
   LI
   LO
   TS
2
Ki = 40 nM
   TI
   LI
   LO
   TS