General Information of the Compound
| Compound ID |
CP0034706
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| Compound Name |
(S)-2-{(R)-2-[(S)-2-acetylamino-3-(4-hydroxy-phenyl)-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-(4-hydroxy-phenyl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid ((S)-1-methylcarbamoyl-2-naphthalen-2-yl-ethyl)-amide
Ac-Tyr-D-Phe-Arg-2-Nal-NHCH3
BDBM50179459
CHEMBL202699
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| Structure |
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| Formula |
C40H48N8O6
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| Molecular Weight |
736.874
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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](Cc1ccc(O)cc1)NC(C)=O
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| InChI |
InChI=1S/C40H48N8O6/c1-25(49)45-34(23-27-15-18-31(50)19-16-27)38(53)48-35(22-26-9-4-3-5-10-26)39(54)46-32(13-8-20-44-40(41)42)37(52)47-33(36(51)43-2)24-28-14-17-29-11-6-7-12-30(29)21-28/h3-7,9-12,14-19,21,32-35,50H,8,13,20,22-24H2,1-2H3,(H,43,51)(H,45,49)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,44)/t32-,33-,34-,35+/m0/s1
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| InChIKey |
QVTMGASDQFBYLJ-AYXCPNKJSA-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