General Information of the Compound
Compound ID
CP0260717
Compound Name
2-phenyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
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Structure
Formula
C30H26N2O2
Molecular Weight
446.55
Canonical SMILES
O=C(Nc1ccc(cc1)C(=O)N1CCCCc2ccccc12)c1ccccc1-c1ccccc1
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InChI
InChI=1S/C30H26N2O2/c33-29(27-15-6-5-14-26(27)22-10-2-1-3-11-22)31-25-19-17-24(18-20-25)30(34)32-21-9-8-13-23-12-4-7-16-28(23)32/h1-7,10-12,14-20H,8-9,13,21H2,(H,31,33)
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InChIKey
PHOVIPPURLHZTI-UHFFFAOYSA-N
Physicochemical Property
logP
6.589
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
49.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
34

"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: 10411308
SID: 15428934
ChEMBL ID
CHEMBL603708
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 63 nM
   TI
   LI
   LO
   TS
2
Ki = 109 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 63 nM
Protein ID: PT01839, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 14 nM
   TI
   LI
   LO
   TS
2
Ki = 2.74 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 14.1 nM
Protein ID: PT01648, Vasopressin V2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 7.6 nM
   TI
   LI
   LO
   TS
2
Ki = 0.57 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 7.5 nM