N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholinopropyl)prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002387
- Name
- N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholinopropyl)prop-2-enamide
- Molecular Formula
- C23H25BrN6O2
- Molecular Weight
- 496.12 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholinopropyl)prop-2-enamide
- InChI
- InChI=1S/C23H25BrN6O2/c1-2-22(31)30(8-4-7-29-9-11-32-12-10-29)21-14-19-20(15-25-21)26-16-27-23(19)28-18-6-3-5-17(24)13-18/h2-3,5-6,13-16H,1,4,7-12H2,(H,26,27,28)
- InChI Key
- OCBRGIXVRJXGMM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N(CCCN1CCOCC1)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
496.12 g/mol
Computed by RDKit
- logP
-
3.2
Computed by ALOGPS
- logS
-
-4.08
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
83.48 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.