| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4790042
Max Phase: Preclinical
Molecular Formula: C18H13ClN6
Molecular Weight: 348.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2ccc(-c3nn[nH]n3)cc2)cc1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C18H13ClN6/c19-15-7-5-12(6-8-15)16-9-14(10-21-17(16)20)11-1-3-13(4-2-11)18-22-24-25-23-18/h1-10H,(H2,20,21)(H,22,23,24,25)
Standard InChI Key: BXTYOXROXYEMIK-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 |
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Properties
| Molecular Weight: 348.80 | Molecular Weight (Monoisotopic): 348.0890 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.37 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.99 | CX Basic pKa: 5.92 | CX LogP: 3.96 | CX LogD: 3.21 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -1.09 |
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):