2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004425
- Name
- 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
- Molecular Formula
- C24H27N5O5
- Molecular Weight
- 465.2 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
- InChI
- InChI=1S/C24H27N5O5/c1-2-21(30)26-17-9-10-29(15-17)20-8-7-19(22(25)31)23(27-20)34-18-5-3-16(4-6-18)24(32)28-11-13-33-14-12-28/h2-8,17H,1,9-15H2,(H2,25,31)(H,26,30)/t17-/m0/s1
- InChI Key
- BDNZJNYDQIWAKS-KRWDZBQOSA-N
- Canonical SMILES
- C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Oc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
465.2 g/mol
Computed by RDKit
- logP
-
1.41
Computed by ALOGPS
- logS
-
-3.04
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
-
7
Computed by RDKit
- Topological Polar Surface Area
-
127.09 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.