General Information of the Compound
| Compound ID |
CP0503446
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| Compound Name |
2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isobutyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamido)hexanamido)acetic acid
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| Structure |
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| Formula |
C47H66N10O12S2
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| Molecular Weight |
1027.237
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C47H66N10O12S2/c1-27(2)21-32-42(64)55-35(24-38(49)59)45(67)56-36(47(69)57-19-8-12-37(57)46(68)52-31(11-6-7-18-48)41(63)50-25-40(61)62)26-71-70-20-17-39(60)51-33(23-29-13-15-30(58)16-14-29)43(65)54-34(44(66)53-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,58H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,59)(H,50,63)(H,51,60)(H,52,68)(H,53,66)(H,54,65)(H,55,64)(H,56,67)(H,61,62)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
SHVQHDKBUNJSTP-PEAOEFARSA-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