Canertinib
Inhibitor information
- CovInDB Inhibitor
- CI000083
- Name
- Canertinib
- Molecular Formula
- C24H25ClFN5O3
- Molecular Weight
- 485.9
- Structure
-
- IUPAC Name
- N-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]prop-2-enamide
- InChI
- InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
- InChI Key
- OMZCMEYTWSXEPZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
Calculated Properties
- Molecular Weight
-
485.9
Computed by RDKit
- logP
-
4.09
Computed by ALOGPS
- logS
-
-4.5
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
88.61 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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