General Information of the Compound
| Compound ID |
CP0950544
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| Compound Name |
(2S)-2-amino-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]pentanediamide
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| Structure |
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| Formula |
C43H65N13O9S
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| Molecular Weight |
940.142
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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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(N)=O
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| InChI |
InChI=1S/C43H65N13O9S/c1-22(2)15-31(41(63)53-30(37(46)59)13-14-66-6)55-42(64)33(17-26-19-47-21-50-26)52-35(58)20-49-43(65)36(23(3)4)56-38(60)24(5)51-40(62)32(54-39(61)28(44)11-12-34(45)57)16-25-18-48-29-10-8-7-9-27(25)29/h7-10,18-19,21-24,28,30-33,36,48H,11-17,20,44H2,1-6H3,(H2,45,57)(H2,46,59)(H,47,50)(H,49,65)(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,64)(H,56,60)/t24-,28-,30-,31-,32-,33-,36-/m0/s1
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| InChIKey |
VZGJNCHEUPMLPM-DGKZTOLNSA-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