General Information of the Compound
| Compound ID |
CP0379296
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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-[(4-fluorophenyl)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 |
C48H68FN11O11S
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| Molecular Weight |
1026.203
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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(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1
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| InChI |
InChI=1S/C48H68FN11O11S/c1-5-28(4)42-47(70)56-32(15-16-37(50)61)44(67)58-36(23-38(51)62)45(68)57-33(17-19-72-20-18-40(64)54-35(46(69)59-42)22-29-9-7-6-8-10-29)48(71)60(25-30-11-13-31(49)14-12-30)26-41(65)55-34(21-27(2)3)43(66)53-24-39(52)63/h6-14,27-28,32-36,42H,5,15-26H2,1-4H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,66)(H,54,64)(H,55,65)(H,56,70)(H,57,68)(H,58,67)(H,59,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
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| InChIKey |
QFDAUZOSXCUKEG-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