ID: ALA4074600
Chembl Id: CHEMBL4074600
PubChem CID: 124087050
Max Phase: Preclinical
Molecular Formula: C21H26N2O3
Molecular Weight: 354.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccc(NC(=O)CCCCCCc2ccccc2)cc1)NO
Standard InChI: InChI=1S/C21H26N2O3/c24-20(11-7-2-1-4-8-17-9-5-3-6-10-17)22-19-14-12-18(13-15-19)16-21(25)23-26/h3,5-6,9-10,12-15,26H,1-2,4,7-8,11,16H2,(H,22,24)(H,23,25)
Standard InChI Key: QZSKPKZSQRSFRL-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: 354.45 | Molecular Weight (Monoisotopic): 354.1943 | AlogP: 3.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.86 | CX Basic pKa: ┄ | CX LogP: 4.10 | CX LogD: 4.08 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.34 | Np Likeness Score: -0.58 |
| 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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