General Information of the Compound
| Compound ID |
CP0043850
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| Compound Name |
(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-({[3,5-bis(trifluoromethyl)phenyl]methyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]-4-methylpentanamide
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| Synonyms |
BDBM21012
C-terminal modified bifunctional peptide, 5
CHEMBL438389
H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-NH-3,5-Bzl(CF3)2
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| Structure |
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| Formula |
C54H61F6N9O8
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| Molecular Weight |
1078.125
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C54H61F6N9O8/c1-30(2)20-42(50(75)67-43(25-35-28-62-41-13-8-7-12-39(35)41)49(74)63-27-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)68-51(76)45-14-9-19-69(45)52(77)44(24-32-10-5-4-6-11-32)66-46(71)29-64-47(72)31(3)65-48(73)40(61)23-33-15-17-38(70)18-16-33/h4-8,10-13,15-18,21-22,26,28,30-31,40,42-45,62,70H,9,14,19-20,23-25,27,29,61H2,1-3H3,(H,63,74)(H,64,72)(H,65,73)(H,66,71)(H,67,75)(H,68,76)/t31-,40+,42+,43+,44+,45+/m1/s1
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| InChIKey |
LWOMHJBSXPGKKS-REAJPLCASA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor
Protein ID: PT01410, Substance-P receptor
Protein ID: PT02240, Substance-P receptor
Clinical Information about the Compound