(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methyl-but-2-enediamide
Inhibitor information
- CovInDB Inhibitor
- CI002393
- Name
- (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methyl-but-2-enediamide
- Molecular Formula
- C23H26BrN7O2
- Molecular Weight
- 511.13 g/mol
- Structure
-
- IUPAC Name
- (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methyl-but-2-enediamide
- InChI
- InChI=1S/C23H26BrN7O2/c1-30(2)11-5-10-25-21(32)8-9-22(33)31(3)20-13-18-19(14-26-20)27-15-28-23(18)29-17-7-4-6-16(24)12-17/h4,6-9,12-15H,5,10-11H2,1-3H3,(H,25,32)(H,27,28,29)/b9-8+
- InChI Key
- NXHJGHKRQJSQMH-CMDGGOBGSA-N
- Canonical SMILES
- CN(C)CCCNC(=O)/C=C/C(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
511.13 g/mol
Computed by RDKit
- logP
-
2.72
Computed by ALOGPS
- logS
-
-4.46
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
103.35 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | 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.