N-[3-[2-(4-chloroanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003338
- Name
- N-[3-[2-(4-chloroanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C21H15ClN6O2
- Molecular Weight
- 418.09 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-(4-chloroanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C21H15ClN6O2/c1-2-18(29)25-15-4-3-5-16(10-15)28-19(30)12-23-17-11-24-21(27-20(17)28)26-14-8-6-13(22)7-9-14/h2-12H,1H2,(H,25,29)(H,24,26,27)
- InChI Key
- NPYHVKHWRDSLAV-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(Cl)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
418.09 g/mol
Computed by RDKit
- logP
-
2.81
Computed by ALOGPS
- logS
-
-4.36
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
101.8 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.