7-(3,5-dimethoxyanilino)-5-[(1-prop-2-enoyl-4-piperidyl)methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006899
- Name
- 7-(3,5-dimethoxyanilino)-5-[(1-prop-2-enoyl-4-piperidyl)methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C24H29N7O4
- Molecular Weight
- 479.2281024 g/mol
- Structure
-
- IUPAC Name
- 7-(3,5-dimethoxyanilino)-5-[(1-prop-2-enoyl-4-piperidyl)methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C24H29N7O4/c1-4-19(32)30-8-5-15(6-9-30)14-27-24-29-22(20(21(25)33)23-26-7-10-31(23)24)28-16-11-17(34-2)13-18(12-16)35-3/h4,7,10-13,15,28H,1,5-6,8-9,14H2,2-3H3,(H2,25,33)(H,27,29)
- InChI Key
- LZYVZNFVFXDNTJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
479.2281024 g/mol
Computed by RDKit
- logP
-
2.43
Computed by ALOGPS
- logS
-
-4.07
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
136.11 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.