(2S)-N-[4-(3-chloro-2-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoyl-pyrrolidine-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI002766
- Name
- (2S)-N-[4-(3-chloro-2-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoyl-pyrrolidine-2-carboxamide
- Molecular Formula
- C25H25ClFN5O4
- Molecular Weight
- 513.16 g/mol
- Structure
-
- IUPAC Name
- (2S)-N-[4-(3-chloro-2-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoyl-pyrrolidine-2-carboxamide
- InChI
- InChI=1S/C25H25ClFN5O4/c1-3-22(33)32-9-5-8-20(32)25(34)31-19-12-15-18(13-21(19)36-11-10-35-2)28-14-29-24(15)30-17-7-4-6-16(26)23(17)27/h3-4,6-7,12-14,20H,1,5,8-11H2,2H3,(H,31,34)(H,28,29,30)/t20-/m0/s1
- InChI Key
- TXSZGBMOPCXBTP-FQEVSTJZSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
513.16 g/mol
Computed by RDKit
- logP
-
3.66
Computed by ALOGPS
- logS
-
-4.43
Computed by ALOGPS
- Heavy Atom Count
-
36
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
-
105.68 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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selectivity
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ADMET
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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.