| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4780690
Max Phase: Preclinical
Molecular Formula: C19H16ClN3O3S
Molecular Weight: 401.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)NS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1
Standard InChI: InChI=1S/C19H16ClN3O3S/c1-12(24)23-27(25,26)17-8-4-13(5-9-17)15-10-18(19(21)22-11-15)14-2-6-16(20)7-3-14/h2-11H,1H3,(H2,21,22)(H,23,24)
Standard InChI Key: NLOJGMLISFTFPH-UHFFFAOYSA-N
Associated Targets(Human)
Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 401.88 | Molecular Weight (Monoisotopic): 401.0601 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.15 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.27 | CX Basic pKa: 6.99 | CX LogP: 0.87 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -0.94 |
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):