N-[3-[5-methyl-2-[(5-methyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003754
- Name
- N-[3-[5-methyl-2-[(5-methyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
- Molecular Formula
- C24H23N7O2S
- Molecular Weight
- 473.16 g/mol
- Structure
-
- IUPAC Name
- N-[3-[5-methyl-2-[(5-methyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C24H23N7O2S/c1-4-20(32)26-15-6-5-7-16(11-15)31-21(33)10-14(2)17-12-25-23(28-22(17)31)29-24-27-18-8-9-30(3)13-19(18)34-24/h4-7,10-12H,1,8-9,13H2,2-3H3,(H,26,32)(H,25,27,28,29)
- InChI Key
- YUFAYWQNRFBZQT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4nc5c(s4)CN(C)CC5)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
473.16 g/mol
Computed by RDKit
- logP
-
2.83
Computed by ALOGPS
- logS
-
-4.68
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
-
5
Computed by RDKit
- Topological Polar Surface Area
-
105.04 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.