General Information of the Compound
| Compound ID |
CP0374493
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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]-6,9,12,15,18-pentaoxo-N-(oxolan-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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| Structure |
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| Formula |
C45H69N11O13S2
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| Molecular Weight |
1036.245
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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(CC1CCCO1)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C45H69N11O13S2/c1-5-25(4)39-44(67)52-29(12-13-34(46)58)41(64)53-32(19-35(47)59)42(65)54-33(23-71-70-16-14-37(61)50-31(43(66)55-39)18-26-8-10-27(57)11-9-26)45(68)56(21-28-7-6-15-69-28)22-38(62)51-30(17-24(2)3)40(63)49-20-36(48)60/h8-11,24-25,28-33,39,57H,5-7,12-23H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,67)(H,53,64)(H,54,65)(H,55,66)/t25-,28?,29-,30-,31-,32-,33-,39-/m0/s1
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| InChIKey |
GWIQAFXCHGKXGH-JEXYCROASA-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