General Information of the Compound
| Compound ID |
CP0400403
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| Compound Name |
CHEMBL3401661
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| Formula |
C27H31N5O2
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| Molecular Weight |
457.578
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| Canonical SMILES |
O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cccc(n1)N1CCC(CC1)c1ccc(cn1)C#N)C(C3)C2
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| InChI |
InChI=1S/C27H31N5O2/c28-15-17-4-5-22(29-16-17)19-6-8-32(9-7-19)24-3-1-2-23(30-24)26(33)31-25-20-10-18-11-21(25)14-27(34,12-18)13-20/h1-5,16,18-21,25,34H,6-14H2,(H,31,33)/t18?,20?,21?,25-,27-
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| InChIKey |
PVMDFQDHEIDDCS-XUXRVEEOSA-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