N-methyl-4-[4-[[7-methyl-8-oxo-9-[3-(prop-2-enoylamino)phenyl]purin-2-yl]amino]phenoxy]pyridine-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI003642
- Name
- N-methyl-4-[4-[[7-methyl-8-oxo-9-[3-(prop-2-enoylamino)phenyl]purin-2-yl]amino]phenoxy]pyridine-2-carboxamide
- Molecular Formula
- C28H24N8O4
- Molecular Weight
- 536.19 g/mol
- Structure
-
- IUPAC Name
- N-methyl-4-[4-[[7-methyl-8-oxo-9-[3-(prop-2-enoylamino)phenyl]purin-2-yl]amino]phenoxy]pyridine-2-carboxamide
- InChI
- InChI=1S/C28H24N8O4/c1-4-24(37)32-18-6-5-7-19(14-18)36-25-23(35(3)28(36)39)16-31-27(34-25)33-17-8-10-20(11-9-17)40-21-12-13-30-22(15-21)26(38)29-2/h4-16H,1H2,2-3H3,(H,29,38)(H,32,37)(H,31,33,34)
- InChI Key
- LIBFGSCYCZIING-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)n(C)c3cnc(Nc4ccc(Oc5ccnc(C(=O)NC)c5)cc4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
536.19 g/mol
Computed by RDKit
- logP
-
3.09
Computed by ALOGPS
- logS
-
-4.47
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
145.06 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.