General Information of the Compound
| Compound ID |
CP0040024
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| Compound Name |
(S)-5-Guanidino-2-{(S)-2-[(S)-3-(3H-imidazol-4-yl)-2-(3-phenyl-propionylamino)-propionylamino]-3-phenyl-propionylamino}-pentanoic acid [(S)-1-carbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
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| Structure |
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| Formula |
C41H49N11O5
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| Molecular Weight |
775.915
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| Canonical SMILES |
NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C41H49N11O5/c42-37(54)33(21-28-23-47-31-15-8-7-14-30(28)31)51-38(55)32(16-9-19-46-41(43)44)50-39(56)34(20-27-12-5-2-6-13-27)52-40(57)35(22-29-24-45-25-48-29)49-36(53)18-17-26-10-3-1-4-11-26/h1-8,10-15,23-25,32-35,47H,9,16-22H2,(H2,42,54)(H,45,48)(H,49,53)(H,50,56)(H,51,55)(H,52,57)(H4,43,44,46)/t32-,33-,34-,35-/m0/s1
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| InChIKey |
ZJRYSELENYTFKR-BBACVFHCSA-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