ID: ALA4083902
Chembl Id: CHEMBL4083902
PubChem CID: 137645607
Max Phase: Preclinical
Molecular Formula: C18H24FN3O6
Molecular Weight: 397.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@H](CCC(=O)NO)NC(=O)CCCCC(=O)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C18H24FN3O6/c1-28-18(26)14(10-11-17(25)22-27)21-16(24)5-3-2-4-15(23)20-13-8-6-12(19)7-9-13/h6-9,14,27H,2-5,10-11H2,1H3,(H,20,23)(H,21,24)(H,22,25)/t14-/m0/s1
Standard InChI Key: UURJPQISXXDHPI-AWEZNQCLSA-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: 397.40 | Molecular Weight (Monoisotopic): 397.1649 | AlogP: 1.27 | #Rotatable Bonds: 11 |
| Polar Surface Area: 133.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.91 | CX Basic pKa: ┄ | CX LogP: 0.51 | CX LogD: 0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.19 | Np Likeness Score: -0.66 |
| 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] |
Source(1):
