| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780287
Max Phase: Preclinical
Molecular Formula: C22H21ClN2O3
Molecular Weight: 396.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(COc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O
Standard InChI: InChI=1S/C22H21ClN2O3/c1-22(2,21(26)27)13-28-18-9-5-14(6-10-18)16-11-19(20(24)25-12-16)15-3-7-17(23)8-4-15/h3-12H,13H2,1-2H3,(H2,24,25)(H,26,27)
Standard InChI Key: GRSMVVJJBSUIMU-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: 396.87 | Molecular Weight (Monoisotopic): 396.1241 | AlogP: 5.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.44 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.19 | CX Basic pKa: 6.03 | CX LogP: 3.57 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -0.46 |
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):