General Information of the Compound
| Compound ID |
CP0044734
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| Compound Name |
(S)-2-{(R)-2-[(S)-2-acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid ((S)-1-methylcarbamoyl-2-naphthalen-2-yl-ethyl)-amide
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| Synonyms |
(S)-2-{(R)-2-[(S)-2-acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid ((S)-1-methylcarbamoyl-2-naphthalen-2-yl-ethyl)-amide
Ac-His-D-Phe-Arg-2-Nal-NHCH3
BDBM50189018
CHEMBL211699
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| Structure |
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| Formula |
C37H46N10O5
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| Molecular Weight |
710.84
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| Canonical SMILES |
CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O
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| InChI |
InChI=1S/C37H46N10O5/c1-23(48)44-32(20-28-21-41-22-43-28)36(52)47-31(18-24-9-4-3-5-10-24)35(51)45-29(13-8-16-42-37(38)39)34(50)46-30(33(49)40-2)19-25-14-15-26-11-6-7-12-27(26)17-25/h3-7,9-12,14-15,17,21-22,29-32H,8,13,16,18-20H2,1-2H3,(H,40,49)(H,41,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,42)/t29-,30-,31+,32-/m0/s1
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| InChIKey |
KXPKJVIQPPHENQ-IHZBLBIESA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Clinical Information about the Compound