General Information of the Compound
| Compound ID |
CP0379492
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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)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-(3-hydroxypropyl)-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 |
C44H69N11O13S
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| Molecular Weight |
992.167
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[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/C44H69N11O13S/c1-5-25(4)38-43(67)51-28(11-12-33(45)58)40(64)53-32(21-34(46)59)41(65)52-29(13-17-69-18-14-36(61)49-31(42(66)54-38)20-26-7-9-27(57)10-8-26)44(68)55(15-6-16-56)23-37(62)50-30(19-24(2)3)39(63)48-22-35(47)60/h7-10,24-25,28-32,38,56-57H,5-6,11-23H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,67)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
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| InChIKey |
FKIJQOWAABLREG-FRGVEXLJSA-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