N-[3-[7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridyl)amino]-8-oxo-purin-9-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003632
- Name
- N-[3-[7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridyl)amino]-8-oxo-purin-9-yl]phenyl]prop-2-enamide
- Molecular Formula
- C24H23N7O3
- Molecular Weight
- 457.19 g/mol
- Structure
-
- IUPAC Name
- N-[3-[7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridyl)amino]-8-oxo-purin-9-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C24H23N7O3/c1-3-20(32)27-16-5-4-6-18(11-16)31-22-19(30(24(31)33)14-15-7-8-15)13-26-23(29-22)28-17-9-10-21(34-2)25-12-17/h3-6,9-13,15H,1,7-8,14H2,2H3,(H,27,32)(H,26,28,29)
- InChI Key
- QGVMJZSWGFAHGQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)n(CC3CC3)c3cnc(Nc4ccc(OC)nc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
457.19 g/mol
Computed by RDKit
- logP
-
2.99
Computed by ALOGPS
- logS
-
-4.16
Computed by ALOGPS
- Heavy Atom Count
-
34
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
115.96 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 |
|---|
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.