N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenoxy-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007459
- Name
- N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenoxy-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C28H22N6O4
- Molecular Weight
- 506.1702532 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenoxy-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C28H22N6O4/c1-3-24(35)30-19-8-7-9-20(16-19)34-25-23(32-26(27(34)36)38-22-10-5-4-6-11-22)17-29-28(33-25)31-18-12-14-21(37-2)15-13-18/h3-17H,1H2,2H3,(H,30,35)(H,29,31,33)
- InChI Key
- WMGCDPLNGZVVCJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(Oc3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
506.1702532 g/mol
Computed by RDKit
- logP
-
3.93
Computed by ALOGPS
- logS
-
-4.57
Computed by ALOGPS
- Heavy Atom Count
-
38
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
120.26 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.