[4-[2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enoate
Inhibitor information
- CovInDB Inhibitor
- CI003356
- Name
- [4-[2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enoate
- Molecular Formula
- C22H17N5O4
- Molecular Weight
- 415.13 g/mol
- Structure
-
- IUPAC Name
- [4-[2-(4-methoxyanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enoate
- InChI
- InChI=1S/C22H17N5O4/c1-3-20(29)31-17-10-6-15(7-11-17)27-19(28)13-23-18-12-24-22(26-21(18)27)25-14-4-8-16(30-2)9-5-14/h3-13H,1H2,2H3,(H,24,25,26)
- InChI Key
- UFEYPVTVHUTYJF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Oc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
415.13 g/mol
Computed by RDKit
- logP
-
2.89
Computed by ALOGPS
- logS
-
-4.07
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
108.23 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.