1-[4-[2-(2-methoxy-4-morpholino-anilino)thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008137
- Name
- 1-[4-[2-(2-methoxy-4-morpholino-anilino)thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C25H29N5O4S
- Molecular Weight
- 495.1940254 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[2-(2-methoxy-4-morpholino-anilino)thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C25H29N5O4S/c1-3-22(31)30-9-6-18(7-10-30)34-24-23-20(8-15-35-23)27-25(28-24)26-19-5-4-17(16-21(19)32-2)29-11-13-33-14-12-29/h3-5,8,15-16,18H,1,6-7,9-14H2,2H3,(H,26,27,28)
- InChI Key
- QZEODIUBAOWITL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3OC)nc3ccsc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
495.1940254 g/mol
Computed by RDKit
- logP
-
4.16
Computed by ALOGPS
- logS
-
-4.46
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
89.05 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.