ID: ALA4094307
Chembl Id: CHEMBL4094307
PubChem CID: 122703943
Max Phase: Preclinical
Molecular Formula: C22H36N2O3
Molecular Weight: 376.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCC(=O)Nc1ccc(CC(=O)NO)cc1
Standard InChI: InChI=1S/C22H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(25)23-20-16-14-19(15-17-20)18-22(26)24-27/h14-17,27H,2-13,18H2,1H3,(H,23,25)(H,24,26)
Standard InChI Key: YYNXXUPRLFHVIX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 376.54 | Molecular Weight (Monoisotopic): 376.2726 | AlogP: 5.37 | #Rotatable Bonds: 15 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.86 | CX Basic pKa: ┄ | CX LogP: 5.63 | CX LogD: 5.61 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.22 | Np Likeness Score: -0.50 |
| 1. Nikolaou A, Ninou I, Kokotou MG, Kaffe E, Afantitis A, Aidinis V, Kokotos G.. (2018) Hydroxamic Acids Constitute a Novel Class of Autotaxin Inhibitors that Exhibit in Vivo Efficacy in a Pulmonary Fibrosis Model., 61 (8): [PMID:29620892] [10.1021/acs.jmedchem.8b00232] |
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