5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-(4-morpholinoanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006909
- Name
- 5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-(4-morpholinoanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C26H27ClN8O3
- Molecular Weight
- 534.1894644 g/mol
- Structure
-
- IUPAC Name
- 5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-(4-morpholinoanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C26H27ClN8O3/c27-15-21(36)31-19-3-1-2-17(14-19)16-30-26-33-24(22(23(28)37)25-29-8-9-35(25)26)32-18-4-6-20(7-5-18)34-10-12-38-13-11-34/h1-9,14,32H,10-13,15-16H2,(H2,28,37)(H,30,33)(H,31,36)
- InChI Key
- VCWIYSPZMLFVNP-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c1c(Nc2ccc(N3CCOCC3)cc2)nc(NCc2cccc(NC(=O)CCl)c2)n2ccnc12
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
534.1894644 g/mol
Computed by RDKit
- logP
-
3.29
Computed by ALOGPS
- logS
-
-4.52
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
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
-
138.91 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.