General Information of the Compound
| Compound ID |
CP0420692
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| Compound Name |
(S)-2-[(S)-2-[(S)-2-Butyrylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-(3-trifluoromethyl-phenyl)-propionylamino]-5-guanidino-pentanoic acid [(S)-1-(carbamoylmethyl-carbamoyl)-2-(1H-indol-3-yl)-ethyl]-amide
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| Structure |
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| Formula |
C39H49F3N12O6
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| Molecular Weight |
838.893
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| Canonical SMILES |
CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C39H49F3N12O6/c1-2-7-33(56)51-31(17-25-19-46-21-50-25)37(60)53-29(15-22-8-5-9-24(14-22)39(40,41)42)36(59)52-28(12-6-13-47-38(44)45)35(58)54-30(34(57)49-20-32(43)55)16-23-18-48-27-11-4-3-10-26(23)27/h3-5,8-11,14,18-19,21,28-31,48H,2,6-7,12-13,15-17,20H2,1H3,(H2,43,55)(H,46,50)(H,49,57)(H,51,56)(H,52,59)(H,53,60)(H,54,58)(H4,44,45,47)/t28-,29-,30-,31-/m0/s1
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| InChIKey |
YMJROSIKZXDPLB-ORYMTKCHSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor