General Information of the Compound
| Compound ID |
CP0411518
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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-methylphenyl)methyl]-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 |
C48H69N11O12S2
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| Molecular Weight |
1056.279
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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(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1
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| InChI |
InChI=1S/C48H69N11O12S2/c1-6-28(5)42-47(70)55-32(14-15-37(49)61)44(67)56-35(21-38(50)62)45(68)57-36(25-73-72-17-16-40(64)53-34(46(69)58-42)20-29-10-12-31(60)13-11-29)48(71)59(23-30-9-7-8-27(4)19-30)24-41(65)54-33(18-26(2)3)43(66)52-22-39(51)63/h7-13,19,26,28,32-36,42,60H,6,14-18,20-25H2,1-5H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
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| InChIKey |
XISUPLHQRSZXIY-OTQBRQNKSA-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