1-[(3R)-3-[[6-(Methylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001880
- Name
- 1-[(3R)-3-[[6-(Methylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C26H27N5O3
- Molecular Weight
- 457.5 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[[6-(methylamino)-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C26H27N5O3/c1-3-22(32)31-15-7-8-19(16-31)30-26-23(25(27-2)28-17-29-26)24(33)18-11-13-21(14-12-18)34-20-9-5-4-6-10-20/h3-6,9-14,17,19H,1,7-8,15-16H2,2H3,(H2,27,28,29,30)/t19-/m1/s1
- InChI Key
- ZOSAUYYFWAYVJA-LJQANCHMSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](Nc2ncnc(NC)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
457.5 g/mol
Computed by RDKit
- logP
-
3.96
Computed by ALOGPS
- logS
-
-4.45
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
96.45 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.