7-(3,5-dimethoxyanilino)-5-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006903
- Name
- 7-(3,5-dimethoxyanilino)-5-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C28H32N8O4
- Molecular Weight
- 544.2546515 g/mol
- Structure
-
- IUPAC Name
- 7-(3,5-dimethoxyanilino)-5-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C28H32N8O4/c1-35(2)11-6-9-23(37)32-19-8-5-7-18(13-19)17-31-28-34-26(24(25(29)38)27-30-10-12-36(27)28)33-20-14-21(39-3)16-22(15-20)40-4/h5-10,12-16,33H,11,17H2,1-4H3,(H2,29,38)(H,31,34)(H,32,37)/b9-6+
- InChI Key
- YKGCSUVCFWPKEA-RMKNXTFCSA-N
- Canonical SMILES
- COc1cc(Nc2nc(NCc3cccc(NC(=O)/C=C/CN(C)C)c3)n3ccnc3c2C(N)=O)cc(OC)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
544.2546515 g/mol
Computed by RDKit
- logP
-
3.02
Computed by ALOGPS
- logS
-
-4.6
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
148.14 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
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.