General Information of the Compound
| Compound ID |
CP0520105
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide
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| Structure |
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| Formula |
C29H44N10O5
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| Molecular Weight |
612.736
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C29H44N10O5/c1-17(2)12-22(25(30)41)38-26(42)21(10-7-11-34-29(31)32)37-27(43)23(13-19-8-5-4-6-9-19)39-28(44)24(36-18(3)40)14-20-15-33-16-35-20/h4-6,8-9,15-17,21-24H,7,10-14H2,1-3H3,(H2,30,41)(H,33,35)(H,36,40)(H,37,43)(H,38,42)(H,39,44)(H4,31,32,34)/t21-,22-,23+,24-/m0/s1
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| InChIKey |
QQBVMPFMAWWLKK-XQUALCHDSA-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: PT01431, Melanocortin receptor 4
Protein ID: PT01440, Melanocyte-stimulating hormone receptor