1-[4-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008136
- Name
- 1-[4-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C18H20N6O2S
- Molecular Weight
- 384.1368449 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C18H20N6O2S/c1-3-15(25)24-9-4-12(5-10-24)26-17-16-13(7-11-27-16)19-18(21-17)20-14-6-8-23(2)22-14/h3,6-8,11-12H,1,4-5,9-10H2,2H3,(H,19,20,21,22)
- InChI Key
- PRSQRSCRFXKOHV-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccn(C)n3)nc3ccsc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
384.1368449 g/mol
Computed by RDKit
- logP
-
3.06
Computed by ALOGPS
- logS
-
-3.4
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
85.17 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.