1-[4-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008134
- Name
- 1-[4-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C27H32N6O4S
- Molecular Weight
- 536.2205745 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C27H32N6O4S/c1-4-24(35)33-10-7-20(8-11-33)37-26-25-22(9-16-38-25)29-27(30-26)28-21-6-5-19(17-23(21)36-3)32-14-12-31(13-15-32)18(2)34/h4-6,9,16-17,20H,1,7-8,10-15H2,2-3H3,(H,28,29,30)
- InChI Key
- ZDDYRZMRFDFIBX-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)nc3ccsc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
536.2205745 g/mol
Computed by RDKit
- logP
-
4.24
Computed by ALOGPS
- logS
-
-4.34
Computed by ALOGPS
- Heavy Atom Count
-
38
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
-
100.13 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
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.