General Information of the Compound
| Compound ID |
CP0435948
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| Compound Name |
(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Synonyms |
CHEMBL412973
D[Leu4,Dab8]VP
d[Leu4,Dab8]VP
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| Structure |
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| Formula |
C45H63N11O11S2
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| Molecular Weight |
998.199
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCN)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C45H63N11O11S2/c1-25(2)19-30-40(62)54-33(22-36(47)58)43(65)55-34(45(67)56-17-6-9-35(56)44(66)51-29(14-16-46)39(61)49-23-37(48)59)24-69-68-18-15-38(60)50-31(21-27-10-12-28(57)13-11-27)41(63)53-32(42(64)52-30)20-26-7-4-3-5-8-26/h3-5,7-8,10-13,25,29-35,57H,6,9,14-24,46H2,1-2H3,(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,64)(H,53,63)(H,54,62)(H,55,65)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
VIYXBPSZIAMFAA-POFDKVPJSA-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: PT01510, Oxytocin receptor
Protein ID: PT03188, Vasopressin V1b receptor
Clinical Information about the Compound