7-(3,5-dimethoxyanilino)-5-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006901
- Name
- 7-(3,5-dimethoxyanilino)-5-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C23H27N7O4
- Molecular Weight
- 465.2124523 g/mol
- Structure
-
- IUPAC Name
- 7-(3,5-dimethoxyanilino)-5-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C23H27N7O4/c1-4-18(31)29-7-5-14(13-29)12-26-23-28-21(19(20(24)32)22-25-6-8-30(22)23)27-15-9-16(33-2)11-17(10-15)34-3/h4,6,8-11,14,27H,1,5,7,12-13H2,2-3H3,(H2,24,32)(H,26,28)
- InChI Key
- KVAVHJDVINYPAH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(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
-
465.2124523 g/mol
Computed by RDKit
- logP
-
2.07
Computed by ALOGPS
- logS
-
-3.94
Computed by ALOGPS
- Heavy Atom Count
-
34
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.