General Information of the Compound
| Compound ID |
CP0875035
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| Compound Name |
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-10-{4-[(diaminomethylidene)amino]butyl}-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide
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| Structure |
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| Formula |
C48H70N16O11S2
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| Molecular Weight |
1111.323
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| Canonical SMILES |
NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C48H70N16O11S2/c49-37(66)24-34-44(73)63-35(46(75)64-20-7-12-36(64)45(74)60-30(11-6-19-56-48(53)54)40(69)57-25-38(50)67)26-77-76-21-17-39(68)58-32(23-28-13-15-29(65)16-14-28)42(71)61-33(22-27-8-2-1-3-9-27)43(72)59-31(41(70)62-34)10-4-5-18-55-47(51)52/h1-3,8-9,13-16,30-36,65H,4-7,10-12,17-26H2,(H2,49,66)(H2,50,67)(H,57,69)(H,58,68)(H,59,72)(H,60,74)(H,61,71)(H,62,70)(H,63,73)(H4,51,52,55)(H4,53,54,56)/t30-,31-,32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
VPZGCHVXNDFFEJ-QJCLFNHPSA-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