General Information of the Compound
| Compound ID |
CP0844975
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| Compound Name |
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-10,16-bis[(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 |
C50H65N13O12S2
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| Molecular Weight |
1104.283
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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](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C50H65N13O12S2/c51-40(66)25-37-47(73)62-38(49(75)63-20-5-9-39(63)48(74)58-33(8-4-19-55-50(53)54)43(69)56-26-41(52)67)27-77-76-21-18-42(68)57-34(23-29-10-14-31(64)15-11-29)44(70)59-35(22-28-6-2-1-3-7-28)45(71)60-36(46(72)61-37)24-30-12-16-32(65)17-13-30/h1-3,6-7,10-17,33-39,64-65H,4-5,8-9,18-27H2,(H2,51,66)(H2,52,67)(H,56,69)(H,57,68)(H,58,74)(H,59,70)(H,60,71)(H,61,72)(H,62,73)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
JQIGKWPBAVTXQL-ZTYVOHGWSA-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