General Information of the Compound
| Compound ID |
CP0850253
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| Compound Name |
(S)-1-((3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-(4-chlorobenzyl)-12-(4-fluorobenzyl)-9-isopropyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carbonyl)-N-((R)-5-guanidino-1-hydroxypentan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C45H63ClFN11O9S
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| Molecular Weight |
988.585
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
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| InChI |
InChI=1S/C45H63ClFN11O9S/c1-25(2)38-43(66)55-33(22-36(48)60)40(63)56-34(44(67)58-18-4-7-35(58)42(65)52-30(23-59)6-3-17-51-45(49)50)24-68-19-5-8-37(61)53-31(20-26-9-13-28(46)14-10-26)39(62)54-32(41(64)57-38)21-27-11-15-29(47)16-12-27/h9-16,25,30-35,38,59H,3-8,17-24H2,1-2H3,(H2,48,60)(H,52,65)(H,53,61)(H,54,62)(H,55,66)(H,56,63)(H,57,64)(H4,49,50,51)/t30-,31+,32+,33+,34+,35+,38+/m1/s1
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| InChIKey |
RRBXLZNOESGCKE-PFAGHSOOSA-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: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor