1-[4-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008139
- Name
- 1-[4-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C23H28ClFN6O2
- Molecular Weight
- 474.19463 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C23H28ClFN6O2/c1-3-21(32)31-8-6-17(7-9-31)33-22-18(24)15-26-23(28-22)27-16-4-5-20(19(25)14-16)30-12-10-29(2)11-13-30/h3-5,14-15,17H,1,6-13H2,2H3,(H,26,27,28)
- InChI Key
- AQMBFLJHJRTAJF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2Cl)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
474.19463 g/mol
Computed by RDKit
- logP
-
3.9
Computed by ALOGPS
- logS
-
-3.71
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
73.83 Å2
Computed by RDKit
3D Structure
targets
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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.