General Information of the Compound
| Compound ID |
CP0417382
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| Compound Name |
(2S)-4-amino-N-[(2R)-1-anilino-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-5-yl]carbamoylamino]acetyl]amino]butanamide
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| Structure |
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| Formula |
C42H46Cl2N8O4
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| Molecular Weight |
797.788
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| Canonical SMILES |
NCC[C@H](NC(=O)CNC(=O)Nc1ccc2n(Cc3c(Cl)cccc3Cl)cc(CN3CCCC3)c2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1
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| InChI |
InChI=1S/C42H46Cl2N8O4/c43-34-14-9-15-35(44)33(34)27-52-26-29(25-51-20-7-8-21-51)32-23-31(16-17-38(32)52)48-42(56)46-24-39(53)49-36(18-19-45)40(54)50-37(22-28-10-3-1-4-11-28)41(55)47-30-12-5-2-6-13-30/h1-6,9-17,23,26,36-37H,7-8,18-22,24-25,27,45H2,(H,47,55)(H,49,53)(H,50,54)(H2,46,48,56)/t36-,37+/m0/s1
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| InChIKey |
AEPYHZVGPHKQKE-PQQNNWGCSA-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