N-[4-[2-(4-morpholinoanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003339
- Name
- N-[4-[2-(4-morpholinoanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C25H23N7O3
- Molecular Weight
- 469.19 g/mol
- Structure
-
- IUPAC Name
- N-[4-[2-(4-morpholinoanilino)-7-oxo-pteridin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C25H23N7O3/c1-2-22(33)28-17-5-9-20(10-6-17)32-23(34)16-26-21-15-27-25(30-24(21)32)29-18-3-7-19(8-4-18)31-11-13-35-14-12-31/h2-10,15-16H,1,11-14H2,(H,28,33)(H,27,29,30)
- InChI Key
- CHFSRPYBDAIBQR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
469.19 g/mol
Computed by RDKit
- logP
-
2.67
Computed by ALOGPS
- logS
-
-4.06
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
114.27 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.