General Information of the Compound
| Compound ID |
CP0844981
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| Compound Name |
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-10-(hydroxymethyl)-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 |
C44H61N13O12S2
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| Molecular Weight |
1028.185
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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](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C44H61N13O12S2/c45-34(60)20-30-40(66)56-32(43(69)57-16-5-9-33(57)42(68)52-27(8-4-15-49-44(47)48)37(63)50-21-35(46)61)23-71-70-17-14-36(62)51-28(19-25-10-12-26(59)13-11-25)38(64)53-29(18-24-6-2-1-3-7-24)39(65)55-31(22-58)41(67)54-30/h1-3,6-7,10-13,27-33,58-59H,4-5,8-9,14-23H2,(H2,45,60)(H2,46,61)(H,50,63)(H,51,62)(H,52,68)(H,53,64)(H,54,67)(H,55,65)(H,56,66)(H4,47,48,49)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
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| InChIKey |
CWXIBRHYIKQLIU-MRNVWEPHSA-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