General Information of the Compound
| Compound ID |
CP0481186
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C36H48N12O6S
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| Molecular Weight |
776.925
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| Canonical SMILES |
CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1cccs1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C36H48N12O6S/c1-2-7-31(50)45-28(15-22-18-40-20-44-22)34(53)48-29(16-23-8-6-13-55-23)35(54)46-26(11-5-12-41-36(38)39)33(52)47-27(32(51)43-19-30(37)49)14-21-17-42-25-10-4-3-9-24(21)25/h3-4,6,8-10,13,17-18,20,26-29,42H,2,5,7,11-12,14-16,19H2,1H3,(H2,37,49)(H,40,44)(H,43,51)(H,45,50)(H,46,54)(H,47,52)(H,48,53)(H4,38,39,41)/t26-,27-,28-,29+/m0/s1
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| InChIKey |
RFOJLIHUEQDUAJ-XFTNXAEASA-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