General Information of the Compound
| Compound ID |
CP0388012
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| Compound Name |
(2S,5R,11S,18S,21S)-2-amino-21-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-18-((S)-2-((S)-2-((R)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-(4-chlorophenyl)propanamido)-5-guanidinopentanamido)-3-(1H-indol-3-yl)propanamido)-11-benzyl-1-(4-hydroxyphenyl)-5-methyl-3,6,9,12,19-pentaoxo-4,7,10,13,20-pentaazatricosan-23-oic acid
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| Structure |
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| Formula |
C74H92ClN19O14
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| Molecular Weight |
1507.122
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| Canonical SMILES |
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C74H92ClN19O14/c1-42(87-66(101)52(76)31-45-23-27-50(95)28-24-45)65(100)85-40-62(96)88-58(33-44-15-6-3-7-16-44)68(103)82-29-11-10-19-55(69(104)94-61(37-63(97)98)73(108)91-57(64(78)99)32-43-13-4-2-5-14-43)89-72(107)60(35-47-38-84-54-18-9-8-17-51(47)54)93-70(105)56(20-12-30-83-74(79)80)90-71(106)59(34-46-21-25-48(75)26-22-46)92-67(102)53(77)36-49-39-81-41-86-49/h2-9,13-18,21-28,38-39,41-42,52-53,55-61,84,95H,10-12,19-20,29-37,40,76-77H2,1H3,(H2,78,99)(H,81,86)(H,82,103)(H,85,100)(H,87,101)(H,88,96)(H,89,107)(H,90,106)(H,91,108)(H,92,102)(H,93,105)(H,94,104)(H,97,98)(H4,79,80,83)/t42-,52+,53+,55+,56+,57+,58+,59-,60+,61+/m1/s1
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| InChIKey |
VEMKPSHWNYIGPG-OHNIKRKESA-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