General Information of the Compound
| Compound ID |
CP0379421
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| Compound Name |
(4S,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)-16-benzyl-13-[(2S)-butan-2-yl]-N-(2-methoxyethyl)-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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| Structure |
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| Formula |
C44H69N11O12S
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| Molecular Weight |
976.168
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C44H69N11O12S/c1-6-26(4)38-43(65)51-28(12-13-33(45)56)40(62)53-32(22-34(46)57)41(63)52-29(14-18-68-19-15-36(59)49-31(42(64)54-38)21-27-10-8-7-9-11-27)44(66)55(16-17-67-5)24-37(60)50-30(20-25(2)3)39(61)48-23-35(47)58/h7-11,25-26,28-32,38H,6,12-24H2,1-5H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,61)(H,49,59)(H,50,60)(H,51,65)(H,52,63)(H,53,62)(H,54,64)/t26-,28-,29-,30-,31-,32-,38-/m0/s1
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| InChIKey |
VKUVXTCQRJKPRW-DHTODDSISA-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