General Information of the Compound
| Compound ID |
CP0379228
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| Compound Name |
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-(3-hydroxypropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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| Structure |
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| Formula |
C43H67N11O13S2
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| Molecular Weight |
1010.207
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C43H67N11O13S2/c1-5-24(4)37-42(66)50-27(11-12-32(44)57)39(63)51-30(19-33(45)58)40(64)52-31(22-69-68-16-13-35(60)48-29(41(65)53-37)18-25-7-9-26(56)10-8-25)43(67)54(14-6-15-55)21-36(61)49-28(17-23(2)3)38(62)47-20-34(46)59/h7-10,23-24,27-31,37,55-56H,5-6,11-22H2,1-4H3,(H2,44,57)(H2,45,58)(H2,46,59)(H,47,62)(H,48,60)(H,49,61)(H,50,66)(H,51,63)(H,52,64)(H,53,65)/t24-,27-,28-,29-,30-,31-,37-/m0/s1
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| InChIKey |
RHMYDRIDVHFDSF-WSCPPPQASA-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