1-[4-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008140
- Name
- 1-[4-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C23H29ClN6O2
- Molecular Weight
- 456.2040518 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C23H29ClN6O2/c1-3-21(31)30-10-8-19(9-11-30)32-22-20(24)16-25-23(27-22)26-17-4-6-18(7-5-17)29-14-12-28(2)13-15-29/h3-7,16,19H,1,8-15H2,2H3,(H,25,26,27)
- InChI Key
- XVULRMAVBIKLQU-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
456.2040518 g/mol
Computed by RDKit
- logP
-
3.79
Computed by ALOGPS
- logS
-
-3.81
Computed by ALOGPS
- Heavy Atom Count
-
32
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.