General Information of the Compound
Compound ID
CP0503213
Compound Name
5H-1-benzazepin-5-ylidene acetamide, 1o
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Structure
Formula
C31H25ClF2N6O2
Molecular Weight
587.03
Canonical SMILES
Cc1ccn(n1)-c1ccc(C(=O)N2CCC(F)(F)\C(=C/C(=O)NCc3nc4ccccc4[nH]3)c3ccccc23)c(Cl)c1
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InChI
InChI=1S/C31H25ClF2N6O2/c1-19-12-14-40(38-19)20-10-11-22(24(32)16-20)30(42)39-15-13-31(33,34)23(21-6-2-5-9-27(21)39)17-29(41)35-18-28-36-25-7-3-4-8-26(25)37-28/h2-12,14,16-17H,13,15,18H2,1H3,(H,35,41)(H,36,37)/b23-17-
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InChIKey
MPMWRYXLLWSRCO-QJOMJCCJSA-N
Physicochemical Property
logP
6.09602
Rotatable Bonds
5
Heavy Atom Count
42
Polar Areas
95.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
42

"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: 44520865
ChEMBL ID
CHEMBL510500
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 72 nM
   TI
   LI
   LO
   TS
Protein ID: PT01648, Vasopressin V2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 12 nM
   TI
   LI
   LO
   TS