1-[4-[4-(3,4-dichloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxy-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004909
- Name
- 1-[4-[4-(3,4-dichloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxy-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C23H21Cl2FN4O3
- Molecular Weight
- 490.1 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[4-(3,4-dichloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxy-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)
- InChI Key
- LPFWVDIFUFFKJU-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
490.1 g/mol
Computed by RDKit
- logP
-
4.93
Computed by ALOGPS
- logS
-
-4.62
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
76.58 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.