5-[[3-(but-2-ynoylamino)phenyl]methylamino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006906
- Name
- 5-[[3-(but-2-ynoylamino)phenyl]methylamino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C26H25N7O4
- Molecular Weight
- 499.1968023 g/mol
- Structure
-
- IUPAC Name
- 5-[[3-(but-2-ynoylamino)phenyl]methylamino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C26H25N7O4/c1-4-6-21(34)30-17-8-5-7-16(11-17)15-29-26-32-24(22(23(27)35)25-28-9-10-33(25)26)31-18-12-19(36-2)14-20(13-18)37-3/h5,7-14,31H,15H2,1-3H3,(H2,27,35)(H,29,32)(H,30,34)
- InChI Key
- DEIBRWFGIYKTLK-UHFFFAOYSA-N
- Canonical SMILES
- CC#CC(=O)Nc1cccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
499.1968023 g/mol
Computed by RDKit
- logP
-
3.53
Computed by ALOGPS
- logS
-
-4.85
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
-
9
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.