N-[3-[2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003355
- Name
- N-[3-[2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C22H18N6O3
- Molecular Weight
- 414.14 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C22H18N6O3/c1-3-19(29)25-15-5-4-6-16(11-15)28-20(30)13-23-18-12-24-22(27-21(18)28)26-14-7-9-17(31-2)10-8-14/h3-13H,1H2,2H3,(H,25,29)(H,24,26,27)
- InChI Key
- BLWDOLCMBQDSMT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
414.14 g/mol
Computed by RDKit
- logP
-
2.07
Computed by ALOGPS
- logS
-
-4.2
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
111.03 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.