5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006911
- Name
- 5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C27H30ClN9O2
- Molecular Weight
- 547.2210989 g/mol
- Structure
-
- IUPAC Name
- 5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C27H30ClN9O2/c1-35-11-13-36(14-12-35)21-7-5-19(6-8-21)33-25-23(24(29)39)26-30-9-10-37(26)27(34-25)31-17-18-3-2-4-20(15-18)32-22(38)16-28/h2-10,15,33H,11-14,16-17H2,1H3,(H2,29,39)(H,31,34)(H,32,38)
- InChI Key
- VXZIYDVVANEHDA-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(c2ccc(Nc3nc(NCc4cccc(NC(=O)CCl)c4)n4ccnc4c3C(N)=O)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
547.2210989 g/mol
Computed by RDKit
- logP
-
3.46
Computed by ALOGPS
- logS
-
-4.27
Computed by ALOGPS
- Heavy Atom Count
-
39
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
-
132.92 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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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.