General Information of the Compound
| Compound ID |
CP0474279
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| Compound Name |
(4S)-5-[(2-amino-2-oxoethyl)amino]-4-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C42H61N11O14S2
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| Molecular Weight |
1008.147
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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)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C42H61N11O14S2/c1-3-21(2)35-41(66)49-25(10-12-30(43)55)37(62)50-27(18-31(44)56)38(63)51-28(20-69-68-16-14-33(58)47-26(39(64)52-35)17-22-6-8-23(54)9-7-22)42(67)53-15-4-5-29(53)40(65)48-24(11-13-34(59)60)36(61)46-19-32(45)57/h6-9,21,24-29,35,54H,3-5,10-20H2,1-2H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,61)(H,47,58)(H,48,65)(H,49,66)(H,50,62)(H,51,63)(H,52,64)(H,59,60)/t21-,24-,25-,26-,27-,28-,29-,35-/m0/s1
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| InChIKey |
YCXFMKSDGFNCED-JETRBJTASA-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