N-[4-(3-bromo-4-fluoro-anilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002160
- Name
- N-[4-(3-bromo-4-fluoro-anilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
- Molecular Formula
- C16H11BrFN5O
- Molecular Weight
- 387.01 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromo-4-fluoro-anilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
- InChI
- InChI=1S/C16H11BrFN5O/c1-2-14(24)22-13-6-5-12-15(23-13)16(20-8-19-12)21-9-3-4-11(18)10(17)7-9/h2-8H,1H2,(H,19,20,21)(H,22,23,24)
- InChI Key
- HRLHWOFWUMHHIP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
387.01 g/mol
Computed by RDKit
- logP
-
3.41
Computed by ALOGPS
- logS
-
-4.5
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
79.8 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.