General Information of the Compound
| Compound ID |
CP0400285
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| Compound Name |
2-[(1E,3E,5Z)-5-[3-[4-[2-[3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]propanoylamino]ethylamino]-4-oxobutyl]-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-6-sulfonate
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| Structure |
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| Formula |
C59H63ClN8O12S3
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| Molecular Weight |
1207.851
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| Canonical SMILES |
CCN1\C(=C/C=C/C=C/C2=[N+](CC)c3cc(ccc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCNC(=O)CCc2ccc(cc2)S(=O)(=O)N(CC(=O)N\N=C2/C(=O)Nc3ccccc23)c2ccc(Cl)cc2)c2cc(ccc12)S(O)(=O)=O
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| InChI |
InChI=1S/C59H63ClN8O12S3/c1-6-66-49-31-29-43(82(75,76)77)36-47(49)59(5,52(66)17-10-8-9-16-51-58(3,4)46-30-28-44(83(78,79)80)37-50(46)67(51)7-2)33-13-18-53(69)61-34-35-62-54(70)32-21-39-19-26-42(27-20-39)81(73,74)68(41-24-22-40(60)23-25-41)38-55(71)64-65-56-45-14-11-12-15-48(45)63-57(56)72/h8-12,14-17,19-20,22-31,36-37H,6-7,13,18,21,32-35,38H2,1-5H3,(H5-,61,62,63,64,65,69,70,71,72,75,76,77,78,79,80)
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| InChIKey |
RUGNSUYHOPZRDG-UHFFFAOYSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor