1-[(3R)-3-[[5-(4-Phenoxybenzoyl)-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI001884
- Name
- 1-[(3R)-3-[[5-(4-Phenoxybenzoyl)-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C30H33N5O3
- Molecular Weight
- 511.6 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[[5-(4-phenoxybenzoyl)-6-(1-piperidyl)pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C30H33N5O3/c1-2-26(36)35-19-9-10-23(20-35)33-29-27(30(32-21-31-29)34-17-7-4-8-18-34)28(37)22-13-15-25(16-14-22)38-24-11-5-3-6-12-24/h2-3,5-6,11-16,21,23H,1,4,7-10,17-20H2,(H,31,32,33)/t23-/m1/s1
- InChI Key
- DMUJVBLMIRYCQP-HSZRJFAPSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@@H](Nc2ncnc(N3CCCCC3)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
511.6 g/mol
Computed by RDKit
- logP
-
4.12
Computed by ALOGPS
- logS
-
-4.1
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
87.66 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.