N-[4-(3-chloro-2-fluoro-anilino)-7-[[1-[3-(hydroxyamino)-3-oxo-propyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006768
- Name
- N-[4-(3-chloro-2-fluoro-anilino)-7-[[1-[3-(hydroxyamino)-3-oxo-propyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
- Molecular Formula
- C23H20ClFN8O4
- Molecular Weight
- 526.128007 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-chloro-2-fluoro-anilino)-7-[[1-[3-(hydroxyamino)-3-oxo-propyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
- InChI
- InChI=1S/C23H20ClFN8O4/c1-2-20(34)28-18-8-14-17(26-12-27-23(14)29-16-5-3-4-15(24)22(16)25)9-19(18)37-11-13-10-33(32-30-13)7-6-21(35)31-36/h2-5,8-10,12,36H,1,6-7,11H2,(H,28,34)(H,31,35)(H,26,27,29)
- InChI Key
- HWBDLOPOEYLRKK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCC(=O)NO)nn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
526.128007 g/mol
Computed by RDKit
- logP
-
2.078
Computed by ALOGPS
- logS
-
-4.832
Computed by ALOGPS
- Heavy Atom Count
-
37
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
-
10
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.