N-[3-[7-(2-methoxyethyl)-2-[(6-methoxy-3-pyridyl)amino]-8-oxo-purin-9-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003633
- Name
- N-[3-[7-(2-methoxyethyl)-2-[(6-methoxy-3-pyridyl)amino]-8-oxo-purin-9-yl]phenyl]prop-2-enamide
- Molecular Formula
- C23H23N7O4
- Molecular Weight
- 461.18 g/mol
- Structure
-
- IUPAC Name
- N-[3-[7-(2-methoxyethyl)-2-[(6-methoxy-3-pyridyl)amino]-8-oxo-purin-9-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C23H23N7O4/c1-4-19(31)26-15-6-5-7-17(12-15)30-21-18(29(23(30)32)10-11-33-2)14-25-22(28-21)27-16-8-9-20(34-3)24-13-16/h4-9,12-14H,1,10-11H2,2-3H3,(H,26,31)(H,25,27,28)
- InChI Key
- YFGVERKFVKNOIO-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)n(CCOC)c3cnc(Nc4ccc(OC)nc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
461.18 g/mol
Computed by RDKit
- logP
-
2.18
Computed by ALOGPS
- logS
-
-4.14
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
125.19 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.