| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790014
Max Phase: Preclinical
Molecular Formula: C16H14N4O2
Molecular Weight: 294.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cn1
Standard InChI: InChI=1S/C16H14N4O2/c1-20-9-13(8-19-20)14-6-12(7-18-15(14)17)10-2-4-11(5-3-10)16(21)22/h2-9H,1H3,(H2,17,18)(H,21,22)
Standard InChI Key: JPEDGYGPKQOCLA-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: 294.31 | Molecular Weight (Monoisotopic): 294.1117 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.03 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.03 | CX Basic pKa: 6.85 | CX LogP: 0.21 | CX LogD: -0.42 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.99 |
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):