1-[4-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008132
- Name
- 1-[4-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C25H29FN6O2S
- Molecular Weight
- 496.2056734 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C25H29FN6O2S/c1-3-22(33)32-9-6-18(7-10-32)34-24-23-20(8-15-35-23)28-25(29-24)27-17-4-5-21(19(26)16-17)31-13-11-30(2)12-14-31/h3-5,8,15-16,18H,1,6-7,9-14H2,2H3,(H,27,28,29)
- InChI Key
- GSKWWCQBRBURBB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3ccsc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
496.2056734 g/mol
Computed by RDKit
- logP
-
4.42
Computed by ALOGPS
- logS
-
-4.48
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
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.