2-[[6-(1-piperidyl)-3-pyridyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004447
- Name
- 2-[[6-(1-piperidyl)-3-pyridyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
- Molecular Formula
- C23H29N7O2
- Molecular Weight
- 435.24 g/mol
- Structure
-
- IUPAC Name
- 2-[[6-(1-piperidyl)-3-pyridyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
- InChI
- InChI=1S/C23H29N7O2/c1-2-21(31)26-17-10-13-30(15-17)20-9-7-18(22(24)32)23(28-20)27-16-6-8-19(25-14-16)29-11-4-3-5-12-29/h2,6-9,14,17H,1,3-5,10-13,15H2,(H2,24,32)(H,26,31)(H,27,28)/t17-/m0/s1
- InChI Key
- AMLPUCGCCQQMBJ-KRWDZBQOSA-N
- Canonical SMILES
- C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCCCC4)nc3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
435.24 g/mol
Computed by RDKit
- logP
-
2.72
Computed by ALOGPS
- logS
-
-3.98
Computed by ALOGPS
- Heavy Atom Count
-
32
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
-
116.48 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 |
|---|
ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
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.