| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793121
Max Phase: Preclinical
Molecular Formula: C20H17ClN2O2
Molecular Weight: 352.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2ccc(CCC(=O)O)cc2)cc1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C20H17ClN2O2/c21-17-8-6-15(7-9-17)18-11-16(12-23-20(18)22)14-4-1-13(2-5-14)3-10-19(24)25/h1-2,4-9,11-12H,3,10H2,(H2,22,23)(H,24,25)
Standard InChI Key: CPYBMXWQSDLGOO-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: 352.82 | Molecular Weight (Monoisotopic): 352.0979 | AlogP: 4.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.21 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 7.01 | CX LogP: 2.87 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | 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):