ID: ALA4078700
Chembl Id: CHEMBL4078700
PubChem CID: 134519174
Max Phase: Preclinical
Molecular Formula: C24H32N2O4
Molecular Weight: 412.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCc1ccc(OCC(=O)Nc2ccc(CC(=O)NO)cc2)cc1
Standard InChI: InChI=1S/C24H32N2O4/c1-2-3-4-5-6-7-8-19-11-15-22(16-12-19)30-18-24(28)25-21-13-9-20(10-14-21)17-23(27)26-29/h9-16,29H,2-8,17-18H2,1H3,(H,25,28)(H,26,27)
Standard InChI Key: UFLWPWLZXLOCFD-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: 412.53 | Molecular Weight (Monoisotopic): 412.2362 | AlogP: 4.66 | #Rotatable Bonds: 13 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.86 | CX Basic pKa: ┄ | CX LogP: 5.18 | CX LogD: 5.17 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.25 | Np Likeness Score: -0.75 |
| 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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