N-[3-[6-cyclohexyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007464
- Name
- N-[3-[6-cyclohexyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C30H32N6O4
- Molecular Weight
- 540.2485035 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-cyclohexyl-2-[4-(2-methoxyethoxy)anilino]-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C30H32N6O4/c1-3-26(37)32-22-10-7-11-23(18-22)36-28-25(34-27(29(36)38)20-8-5-4-6-9-20)19-31-30(35-28)33-21-12-14-24(15-13-21)40-17-16-39-2/h3,7,10-15,18-20H,1,4-6,8-9,16-17H2,2H3,(H,32,37)(H,31,33,35)
- InChI Key
- RNUYZOBYELEVSC-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
540.2485035 g/mol
Computed by RDKit
- logP
-
4.48
Computed by ALOGPS
- logS
-
-4.69
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
-
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.