N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methyl-prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002404
- Name
- N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methyl-prop-2-enamide
- Molecular Formula
- C17H14BrN5O
- Molecular Weight
- 383.04 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methyl-prop-2-enamide
- InChI
- InChI=1S/C17H14BrN5O/c1-3-16(24)23(2)15-8-13-14(9-19-15)20-10-21-17(13)22-12-6-4-5-11(18)7-12/h3-10H,1H2,2H3,(H,20,21,22)
- InChI Key
- RCWLMTHCAVCUFY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
383.04 g/mol
Computed by RDKit
- logP
-
2.9
Computed by ALOGPS
- logS
-
-4.1
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
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
71.01 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.