| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197507
Max Phase: Preclinical
Molecular Formula: C26H26F2N4O3S
Molecular Weight: 512.58
Associated Items:
Representations
Canonical SMILES: CCn1cc(NC(=O)OCc2ccc(F)c(F)c2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
Standard InChI: InChI=1S/C26H26F2N4O3S/c1-2-32-14-23(30-26(33)35-15-17-3-5-21(27)22(28)11-17)20-12-18(4-6-24(20)32)25-29-19(16-36-25)13-31-7-9-34-10-8-31/h3-6,11-12,14,16H,2,7-10,13,15H2,1H3,(H,30,33)
Standard InChI Key: FMIRKNHZAPAFEZ-UHFFFAOYSA-N
Associated Targets(Human)
Autotaxin 2645 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Properties
| Molecular Weight: 512.58 | Molecular Weight (Monoisotopic): 512.1694 | AlogP: 5.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 5.20 | CX LogP: 5.01 | CX LogD: 5.00 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -2.23 |
References
| 1. Lei H, Cao Z, Wu H, Li T, Wang X, Chen Y, Ma E, Sun L, Zhai X.. (2022) Structural and PK-guided identification of indole-based non-acidic autotaxin (ATX) inhibitors exhibiting high in vivo anti-fibrosis efficacy in rodent model., 227 [PMID:34742015] [10.1016/j.ejmech.2021.113951] |
Source
Source(1):