7-(3,5-dimethoxyanilino)-5-[2-[3-(prop-2-enoylamino)phenyl]ethylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006898
- Name
- 7-(3,5-dimethoxyanilino)-5-[2-[3-(prop-2-enoylamino)phenyl]ethylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C26H27N7O4
- Molecular Weight
- 501.2124523 g/mol
- Structure
-
- IUPAC Name
- 7-(3,5-dimethoxyanilino)-5-[2-[3-(prop-2-enoylamino)phenyl]ethylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C26H27N7O4/c1-4-21(34)30-17-7-5-6-16(12-17)8-9-29-26-32-24(22(23(27)35)25-28-10-11-33(25)26)31-18-13-19(36-2)15-20(14-18)37-3/h4-7,10-15,31H,1,8-9H2,2-3H3,(H2,27,35)(H,29,32)(H,30,34)
- InChI Key
- IKTBPHMESFUGEP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(CCNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
501.2124523 g/mol
Computed by RDKit
- logP
-
3.23
Computed by ALOGPS
- logS
-
-4.69
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
144.9 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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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.