General Information of the Compound
| Compound ID |
CP0437085
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-13-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C40H59N11O12S2
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| Molecular Weight |
950.111
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C40H59N11O12S2/c1-20(2)15-25(35(58)44-18-32(43)55)49-39(62)29-5-4-13-51(29)40(63)28-19-65-64-14-12-33(56)46-26(16-22-6-8-23(52)9-7-22)37(60)45-21(3)34(57)47-24(10-11-30(41)53)36(59)48-27(17-31(42)54)38(61)50-28/h6-9,20-21,24-29,52H,4-5,10-19H2,1-3H3,(H2,41,53)(H2,42,54)(H2,43,55)(H,44,58)(H,45,60)(H,46,56)(H,47,57)(H,48,59)(H,49,62)(H,50,61)/t21-,24-,25-,26-,27-,28-,29-/m0/s1
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| InChIKey |
IJGDTUJEUFQZLH-VNPODFCCSA-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