5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-[4-(4-methyl-1,4-diazepan-1-yl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006912
- Name
- 5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-[4-(4-methyl-1,4-diazepan-1-yl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C28H32ClN9O2
- Molecular Weight
- 561.2367489 g/mol
- Structure
-
- IUPAC Name
- 5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-[4-(4-methyl-1,4-diazepan-1-yl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C28H32ClN9O2/c1-36-11-3-12-37(15-14-36)22-8-6-20(7-9-22)34-26-24(25(30)40)27-31-10-13-38(27)28(35-26)32-18-19-4-2-5-21(16-19)33-23(39)17-29/h2,4-10,13,16,34H,3,11-12,14-15,17-18H2,1H3,(H2,30,40)(H,32,35)(H,33,39)
- InChI Key
- ZCVPQZFISLTMHZ-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCCN(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
-
561.2367489 g/mol
Computed by RDKit
- logP
-
3.77
Computed by ALOGPS
- logS
-
-4.38
Computed by ALOGPS
- Heavy Atom Count
-
40
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
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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.