General Information of the Compound
Compound ID
CP0493309
Compound Name
1-(2-Methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-ylcarbonyl)benzylcarbamoyl)-L-proline tertbutylester
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Structure
Formula
C29H37N3O4
Molecular Weight
491.632
Canonical SMILES
Cc1cc(ccc1CNC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(=O)N1CCCCc2ccccc12
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InChI
InChI=1S/C29H37N3O4/c1-20-18-22(26(33)31-16-8-7-11-21-10-5-6-12-24(21)31)14-15-23(20)19-30-28(35)32-17-9-13-25(32)27(34)36-29(2,3)4/h5-6,10,12,14-15,18,25H,7-9,11,13,16-17,19H2,1-4H3,(H,30,35)/t25-/m0/s1
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InChIKey
HCTXLNBEEGORFZ-VWLOTQADSA-N
Physicochemical Property
logP
4.99382
Rotatable Bonds
4
Heavy Atom Count
36
Polar Areas
78.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 25178786
SID: 57284971
ChEMBL ID
CHEMBL462595
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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 390 nM
   TI
   LI
   LO
   TS