General Information of the Compound
| Compound ID |
CP0542537
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| Compound Name |
(2S,4R)-1-[(2S)-2-[[7-[3-amino-4-[3-[(3-propan-2-ylphenyl)carbamoylamino]phenyl]indazol-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C52H61N9O6S
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| Molecular Weight |
940.184
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| Canonical SMILES |
CC(C)c1cccc(NC(=O)Nc2cccc(c2)-c2cccc3n(nc(N)c23)C(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)c1
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| InChI |
InChI=1S/C52H61N9O6S/c1-31(2)35-13-10-15-37(25-35)56-51(67)57-38-16-11-14-36(26-38)40-17-12-18-41-45(40)48(53)59-61(41)44(64)20-9-7-8-19-43(63)58-47(52(4,5)6)50(66)60-29-39(62)27-42(60)49(65)54-28-33-21-23-34(24-22-33)46-32(3)55-30-68-46/h10-18,21-26,30-31,39,42,47,62H,7-9,19-20,27-29H2,1-6H3,(H2,53,59)(H,54,65)(H,58,63)(H2,56,57,67)/t39-,42+,47-/m1/s1
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| InChIKey |
XCMSXWSOOSQEDL-PDZNDIJHSA-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