General Information of the Compound
Compound ID
CP0392289
Compound Name
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[4-[3-oxo-3-[[1-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]propyl]piperazin-1-yl]sulfonylbenzenesulfonate
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Structure
Formula
C64H67N7O9S2
Molecular Weight
1142.414
Canonical SMILES
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)N3CCN(CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
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InChI
InChI=1S/C64H67N7O9S2/c1-5-68(6-2)47-28-31-53-58(41-47)80-59-42-48(69(7-3)8-4)29-32-54(59)62(53)55-33-30-49(43-60(55)82(77,78)79)81(75,76)70-39-37-67(38-40-70)36-34-61(72)66-56-22-16-35-71(57-23-15-14-21-52(56)57)64(74)45-24-26-46(27-25-45)65-63(73)51-20-13-12-19-50(51)44-17-10-9-11-18-44/h9-15,17-21,23-33,41-43,56H,5-8,16,22,34-40H2,1-4H3,(H2-,65,66,72,73,74,77,78,79)
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InChIKey
IBBDZWKITSVGEW-UHFFFAOYSA-N
Physicochemical Property
logP
9.6807
Rotatable Bonds
17
Heavy Atom Count
82
Polar Areas
195.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
11
Complexity
82

"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: 71460754
SID: 163454781
ChEMBL ID
CHEMBL2172392
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 12.7 nM
   TI
   LI
   LO
   TS