[2-[[6-(dimethylamino)-3-pyridyl]amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]-methyl-oxido-sulfonium
Inhibitor information
- CovInDB Inhibitor
- CI003640
- Name
- [2-[[6-(dimethylamino)-3-pyridyl]amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]-methyl-oxido-sulfonium
- Molecular Formula
- C21H23N7O2S
- Molecular Weight
- 437.16 g/mol
- Structure
-
- IUPAC Name
- [2-[[6-(dimethylamino)-3-pyridyl]amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]-methyl-oxido-sulfonium
- InChI
- InChI=1S/C21H23N7O2S/c1-5-19(29)24-14-7-6-8-15(11-14)25-20-17(31(4)30)13-23-21(27-20)26-16-9-10-18(22-12-16)28(2)3/h5-13H,1H2,2-4H3,(H,24,29)(H2,23,25,26,27)
- InChI Key
- LSBWKIDQXFRQCA-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(C)C)nc3)ncc2[S+](C)[O-])c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
437.16 g/mol
Computed by RDKit
- logP
-
3.05
Computed by ALOGPS
- logS
-
-3.55
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
118.13 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.