N-[3-[6-tert-butyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007467
- Name
- N-[3-[6-tert-butyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C28H30N6O4
- Molecular Weight
- 514.2328534 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-tert-butyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C28H30N6O4/c1-6-23(35)30-19-8-7-9-20(16-19)34-25-22(32-24(26(34)36)28(2,3)4)17-29-27(33-25)31-18-10-12-21(13-11-18)38-15-14-37-5/h6-13,16-17H,1,14-15H2,2-5H3,(H,30,35)(H,29,31,33)
- InChI Key
- MVTUVUPPNYHVEF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(C(C)(C)C)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
514.2328534 g/mol
Computed by RDKit
- logP
-
4.17
Computed by ALOGPS
- logS
-
-4.61
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
4
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
-
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.