| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787865
Max Phase: Preclinical
Molecular Formula: C17H18N2O3
Molecular Weight: 298.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2ccc(C(=O)O)cc2)cc1OCC1CCC1
Standard InChI: InChI=1S/C17H18N2O3/c18-16-15(22-10-11-2-1-3-11)8-14(9-19-16)12-4-6-13(7-5-12)17(20)21/h4-9,11H,1-3,10H2,(H2,18,19)(H,20,21)
Standard InChI Key: LXHGPBLWEDJNPU-UHFFFAOYSA-N
Associated Targets(Human)
Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 298.34 | Molecular Weight (Monoisotopic): 298.1317 | AlogP: 3.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.44 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.01 | CX Basic pKa: 7.05 | CX LogP: 1.19 | CX LogD: 0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -0.31 |
References
| 1. Dow RL,Ammirati M,Bagley SW,Bhattacharya SK,Buckbinder L,Cortes C,El-Kattan AF,Ford K,Freeman GB,Guimarães CRW,Liu S,Niosi M,Skoura A,Tess D. (2018) 2-Aminopyridine-Based Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Inhibitors: Assessment of Mechanism-Based Safety., 61 (7): [PMID:29570292] [10.1021/acs.jmedchem.8b00152] |
Source
Source(1):