5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006892
- Name
- 5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C24H24ClN7O4
- Molecular Weight
- 509.1578299 g/mol
- Structure
-
- IUPAC Name
- 5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C24H24ClN7O4/c1-35-17-9-16(10-18(11-17)36-2)30-22-20(21(26)34)23-27-6-7-32(23)24(31-22)28-13-14-4-3-5-15(8-14)29-19(33)12-25/h3-11,30H,12-13H2,1-2H3,(H2,26,34)(H,28,31)(H,29,33)
- InChI Key
- LRSSMJXTQUVHEA-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(Nc2nc(NCc3cccc(NC(=O)CCl)c3)n3ccnc3c2C(N)=O)cc(OC)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
509.1578299 g/mol
Computed by RDKit
- logP
-
2.95
Computed by ALOGPS
- logS
-
-4.79
Computed by ALOGPS
- Heavy Atom Count
-
36
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
-
10
Computed by RDKit
- Topological Polar Surface Area
-
144.9 Å2
Computed by RDKit
3D Structure
targets
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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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.