N-[4-(3-chloro-2-fluoro-anilino)-7-[[1-[5-(hydroxyamino)-5-oxo-pentyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006770
- Name
- N-[4-(3-chloro-2-fluoro-anilino)-7-[[1-[5-(hydroxyamino)-5-oxo-pentyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
- Molecular Formula
- C25H24ClFN8O4
- Molecular Weight
- 554.1593071 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-chloro-2-fluoro-anilino)-7-[[1-[5-(hydroxyamino)-5-oxo-pentyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
- InChI
- InChI=1S/C25H24ClFN8O4/c1-2-22(36)30-20-10-16-19(28-14-29-25(16)31-18-7-5-6-17(26)24(18)27)11-21(20)39-13-15-12-35(34-32-15)9-4-3-8-23(37)33-38/h2,5-7,10-12,14,38H,1,3-4,8-9,13H2,(H,30,36)(H,33,37)(H,28,29,31)
- InChI Key
- ATEKSUDRIVWTTK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCCCC(=O)NO)nn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
554.1593071 g/mol
Computed by RDKit
- logP
-
2.748
Computed by ALOGPS
- logS
-
-5.395
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
156.18 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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bioactivity
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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.