General Information of the Compound
| Compound ID |
CP0544187
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| Compound Name |
4-[(2S,3aS,7aS)-2-(5-chloro-3-morpholin-4-yl-4-oxoquinazolin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,6-diaminopyrimidine-5-carbonitrile
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| Structure |
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| Formula |
C25H28ClN9O2
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| Molecular Weight |
522.013
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| Canonical SMILES |
Nc1nc(N)c(C#N)c(n1)N1[C@H]2CCCC[C@H]2C[C@H]1c1nc2cccc(Cl)c2c(=O)n1N1CCOCC1
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| InChI |
InChI=1S/C25H28ClN9O2/c26-16-5-3-6-17-20(16)24(36)35(33-8-10-37-11-9-33)23(30-17)19-12-14-4-1-2-7-18(14)34(19)22-15(13-27)21(28)31-25(29)32-22/h3,5-6,14,18-19H,1-2,4,7-12H2,(H4,28,29,31,32)/t14-,18-,19-/m0/s1
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| InChIKey |
KHPDHBLSVBTZFA-JVPBZIDWSA-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