N-[4-(3-chloro-2-fluoro-anilino)-7-[[1-[4-(hydroxyamino)-4-oxo-butyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006769
- Name
- N-[4-(3-chloro-2-fluoro-anilino)-7-[[1-[4-(hydroxyamino)-4-oxo-butyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
- Molecular Formula
- C24H22ClFN8O4
- Molecular Weight
- 540.1436571 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-chloro-2-fluoro-anilino)-7-[[1-[4-(hydroxyamino)-4-oxo-butyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
- InChI
- InChI=1S/C24H22ClFN8O4/c1-2-21(35)29-19-9-15-18(27-13-28-24(15)30-17-6-3-5-16(25)23(17)26)10-20(19)38-12-14-11-34(33-31-14)8-4-7-22(36)32-37/h2-3,5-6,9-11,13,37H,1,4,7-8,12H2,(H,29,35)(H,32,36)(H,27,28,30)
- InChI Key
- QYNJVRUBTKSLBX-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
540.1436571 g/mol
Computed by RDKit
- logP
-
2.373
Computed by ALOGPS
- logS
-
-5.191
Computed by ALOGPS
- Heavy Atom Count
-
38
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
-
11
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.