General Information of the Compound
Compound ID
CP0454098
Compound Name
1-({4-[(2-fluorobenzene)amido]phenyl}carbonyl)-1,2,3,5-tetrahydrospiro[1-benzazepine-4,1'-cyclopentan]-2'-ene-3'-carboxylic acid
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Structure
Formula
C29H25FN2O4
Molecular Weight
484.527
Canonical SMILES
OC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
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InChI
InChI=1S/C29H25FN2O4/c30-24-7-3-2-6-23(24)26(33)31-22-11-9-19(10-12-22)27(34)32-16-15-29(14-13-21(18-29)28(35)36)17-20-5-1-4-8-25(20)32/h1-12,18H,13-17H2,(H,31,33)(H,35,36)
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InChIKey
OYJMTUNQMZHGHW-UHFFFAOYSA-N
Physicochemical Property
logP
5.4622
Rotatable Bonds
4
Heavy Atom Count
36
Polar Areas
86.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
36

"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: 44444759
ChEMBL ID
CHEMBL400048
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
IC50 = 100 nM
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