General Information of the Compound
Compound ID
CP0499768
Compound Name
(6-chloro-1H-indol-3-yl)-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethanone
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Structure
Formula
C20H18ClN3O2
Molecular Weight
367.836
Canonical SMILES
Clc1ccc2c(c[nH]c2c1)C(=O)N1CCC2(CC1)OCc1ccncc21
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InChI
InChI=1S/C20H18ClN3O2/c21-14-1-2-15-16(10-23-18(15)9-14)19(25)24-7-4-20(5-8-24)17-11-22-6-3-13(17)12-26-20/h1-3,6,9-11,23H,4-5,7-8,12H2
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InChIKey
RMKRYUKAFCDHJF-UHFFFAOYSA-N
Physicochemical Property
logP
3.878
Rotatable Bonds
1
Heavy Atom Count
26
Polar Areas
58.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 25001929
SID: 56344128
ChEMBL ID
CHEMBL3416871
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: PT01839, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 9 nM
   TI
   LI
   LO
   TS
Protein ID: PT06207, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2980 nM
   TI
   LI
   LO
   TS