General Information of the Compound
Compound ID |
CP0481817
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Compound Name |
(2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]butanediamide
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Structure |
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Formula |
C52H74N16O10
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Molecular Weight |
1083.266
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Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
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InChI |
InChI=1S/C52H74N16O10/c1-29(2)21-39(62-31(4)70)47(74)68-43(25-44(53)71)51(78)67-42(24-34-27-57-28-61-34)50(77)65-40(22-32-13-6-5-7-14-32)48(75)64-38(18-12-20-59-52(55)56)46(73)66-41(23-33-26-60-36-16-9-8-15-35(33)36)49(76)63-37(45(54)72)17-10-11-19-58-30(3)69/h5-9,13-16,26-29,37-43,60H,10-12,17-25H2,1-4H3,(H2,53,71)(H2,54,72)(H,57,61)(H,58,69)(H,62,70)(H,63,76)(H,64,75)(H,65,77)(H,66,73)(H,67,78)(H,68,74)(H4,55,56,59)/t37-,38-,39-,40+,41-,42-,43-/m0/s1
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InChIKey |
VYNGHUMPDYNLGJ-ZRBRQIMBSA-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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PubChem ID | |||||||||||||||||||
ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01440, Melanocyte-stimulating hormone receptor