1-[4-[5-chloro-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008141
- Name
- 1-[4-[5-chloro-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C24H31ClN6O3
- Molecular Weight
- 486.2146165 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[5-chloro-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C24H31ClN6O3/c1-2-22(33)31-9-7-20(8-10-31)34-23-21(25)17-26-24(28-23)27-18-3-5-19(6-4-18)30-13-11-29(12-14-30)15-16-32/h2-6,17,20,32H,1,7-16H2,(H,26,27,28)
- InChI Key
- VXPYDRUGHLBCON-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc2Cl)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
486.2146165 g/mol
Computed by RDKit
- logP
-
3.31
Computed by ALOGPS
- logS
-
-3.58
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
94.06 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.