General Information of the Compound
| Compound ID |
CP0888496
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| Compound Name |
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]-4-methyl-pentanamide
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| Structure |
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| Formula |
C38H57N11O7S
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| Molecular Weight |
812.011
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(N)=O
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| InChI |
InChI=1S/C38H57N11O7S/c1-20(2)13-29(36(54)47-28(33(40)51)11-12-57-6)48-37(55)30(15-24-17-41-19-44-24)46-31(50)18-43-38(56)32(21(3)4)49-34(52)22(5)45-35(53)26(39)14-23-16-42-27-10-8-7-9-25(23)27/h7-10,16-17,19-22,26,28-30,32,42H,11-15,18,39H2,1-6H3,(H2,40,51)(H,41,44)(H,43,56)(H,45,53)(H,46,50)(H,47,54)(H,48,55)(H,49,52)/t22-,26-,28-,29-,30-,32-/m0/s1
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| InChIKey |
FDJOMAIZVIIHGU-XLJSZMODSA-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: PT02814, Gastrin-releasing peptide receptor
Protein ID: PT06389, Neuromedin-B receptor