N-[3-[2-(3-acetonyloxyanilino)-6-cyclohexyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007474
- Name
- N-[3-[2-(3-acetonyloxyanilino)-6-cyclohexyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C30H30N6O4
- Molecular Weight
- 538.2328534 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-(3-acetonyloxyanilino)-6-cyclohexyl-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C30H30N6O4/c1-3-26(38)32-21-11-7-13-23(15-21)36-28-25(34-27(29(36)39)20-9-5-4-6-10-20)17-31-30(35-28)33-22-12-8-14-24(16-22)40-18-19(2)37/h3,7-8,11-17,20H,1,4-6,9-10,18H2,2H3,(H,32,38)(H,31,33,35)
- InChI Key
- IRALRETVHOBPON-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCC(C)=O)c4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
538.2328534 g/mol
Computed by RDKit
- logP
-
4.43
Computed by ALOGPS
- logS
-
-4.67
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
128.1 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.