N-[3-[6-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007466
- Name
- N-[3-[6-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C27H26N6O4
- Molecular Weight
- 498.2015533 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C27H26N6O4/c1-3-23(34)29-19-5-4-6-20(15-19)33-25-22(31-24(26(33)35)17-7-8-17)16-28-27(32-25)30-18-9-11-21(12-10-18)37-14-13-36-2/h3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,29,34)(H,28,30,32)
- InChI Key
- VLYKWSMXOXFMGN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(C3CC3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
498.2015533 g/mol
Computed by RDKit
- logP
-
3.2
Computed by ALOGPS
- logS
-
-4.33
Computed by ALOGPS
- Heavy Atom Count
-
37
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
-
10
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.