2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)-1-piperidyl]pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004481
- Name
- 2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)-1-piperidyl]pyridine-3-carboxamide
- Molecular Formula
- C25H30N6O4
- Molecular Weight
- 478.23 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)-1-piperidyl]pyridine-3-carboxamide
- InChI
- InChI=1S/C25H30N6O4/c1-2-22(32)27-19-4-3-11-31(16-19)21-10-9-20(23(26)33)24(29-21)28-18-7-5-17(6-8-18)25(34)30-12-14-35-15-13-30/h2,5-10,19H,1,3-4,11-16H2,(H2,26,33)(H,27,32)(H,28,29)/t19-/m0/s1
- InChI Key
- WLOUVGZQRSBGGU-IBGZPJMESA-N
- Canonical SMILES
- C=CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
478.23 g/mol
Computed by RDKit
- logP
-
1.8
Computed by ALOGPS
- logS
-
-3.59
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
129.89 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.