N-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003644
- Name
- N-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]prop-2-enamide
- Molecular Formula
- C18H14ClFN4O2
- Molecular Weight
- 372.08 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]prop-2-enamide
- InChI
- InChI=1S/C18H14ClFN4O2/c1-3-17(25)24-15-7-11-14(8-16(15)26-2)21-9-22-18(11)23-10-4-5-13(20)12(19)6-10/h3-9H,1H2,2H3,(H,24,25)(H,21,22,23)
- InChI Key
- TUYDDIWQXWTNSW-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
372.08 g/mol
Computed by RDKit
- logP
-
3.87
Computed by ALOGPS
- logS
-
-4.64
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
76.14 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.