General Information of the Compound
| Compound ID |
CP0379979
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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]-N-[(4-fluorophenyl)methyl]-16-[(4-hydroxyphenyl)methyl]-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 |
C48H68FN11O12S
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| Molecular Weight |
1042.202
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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(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1
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| InChI |
InChI=1S/C48H68FN11O12S/c1-5-27(4)42-47(71)56-32(14-15-37(50)62)44(68)58-36(22-38(51)63)45(69)57-33(16-18-73-19-17-40(65)54-35(46(70)59-42)21-28-8-12-31(61)13-9-28)48(72)60(24-29-6-10-30(49)11-7-29)25-41(66)55-34(20-26(2)3)43(67)53-23-39(52)64/h6-13,26-27,32-36,42,61H,5,14-25H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,69)(H,58,68)(H,59,70)/t27-,32-,33-,34-,35-,36-,42-/m0/s1
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| InChIKey |
RHAXUNULWVZJGM-NIFJBHDKSA-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