N-[3-(4,6-Dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylphenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001469
- Name
- N-[3-(4,6-Dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylphenyl]prop-2-enamide
- Molecular Formula
- C19H22N4O4S
- Molecular Weight
- 402.5 g/mol
- Structure
-
- IUPAC Name
- N-[3-(4,6-dimethoxy-2-morpholino-pyrimidin-5-yl)sulfanylphenyl]prop-2-enamide
- InChI
- InChI=1S/C19H22N4O4S/c1-4-15(24)20-13-6-5-7-14(12-13)28-16-17(25-2)21-19(22-18(16)26-3)23-8-10-27-11-9-23/h4-7,12H,1,8-11H2,2-3H3,(H,20,24)
- InChI Key
- VFCBTNAYSQXMKK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Sc2c(OC)nc(N3CCOCC3)nc2OC)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
402.5 g/mol
Computed by RDKit
- logP
-
2.83
Computed by ALOGPS
- logS
-
-3.47
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
85.81 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.