General Information of the Compound
Compound ID
CP0397570
Compound Name
(2-Chloro-4-methylamino-phenyl)-(2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-methanone
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Structure
Formula
C18H19ClN2O
Molecular Weight
314.816
Canonical SMILES
CNc1ccc(C(=O)N2CCCCc3ccccc23)c(Cl)c1
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InChI
InChI=1S/C18H19ClN2O/c1-20-14-9-10-15(16(19)12-14)18(22)21-11-5-4-7-13-6-2-3-8-17(13)21/h2-3,6,8-10,12,20H,4-5,7,11H2,1H3
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InChIKey
XSUDYNVYDAZLEO-UHFFFAOYSA-N
Physicochemical Property
logP
4.3648
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 10519373
SID: 15545151
ChEMBL ID
CHEMBL337098
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: PT01648, Vasopressin V2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 35 nM
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