N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002388
- Name
- N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
- Molecular Formula
- C20H21BrN6O
- Molecular Weight
- 440.1 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
- InChI
- InChI=1S/C20H21BrN6O/c1-4-19(28)27(9-8-26(2)3)18-11-16-17(12-22-18)23-13-24-20(16)25-15-7-5-6-14(21)10-15/h4-7,10-13H,1,8-9H2,2-3H3,(H,23,24,25)
- InChI Key
- JXKNVASLVHCEQV-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N(CCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
440.1 g/mol
Computed by RDKit
- logP
-
3.19
Computed by ALOGPS
- logS
-
-4.07
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
74.25 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.