General Information of the Compound
| Compound ID |
CP0404788
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| Compound Name |
(S)-2-{(S)-2-[(S)-2-Butyrylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-p-tolyl-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 |
C39H52N12O6
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| Molecular Weight |
784.923
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| Canonical SMILES |
CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C)cc1)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/C39H52N12O6/c1-3-7-34(53)48-32(18-26-20-43-22-47-26)38(57)50-30(16-24-13-11-23(2)12-14-24)37(56)49-29(10-6-15-44-39(41)42)36(55)51-31(35(54)46-21-33(40)52)17-25-19-45-28-9-5-4-8-27(25)28/h4-5,8-9,11-14,19-20,22,29-32,45H,3,6-7,10,15-18,21H2,1-2H3,(H2,40,52)(H,43,47)(H,46,54)(H,48,53)(H,49,56)(H,50,57)(H,51,55)(H4,41,42,44)/t29-,30-,31-,32-/m0/s1
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| InChIKey |
OSQWOUHAMJPFAS-YDPTYEFTSA-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