| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201612
Max Phase: Preclinical
Molecular Formula: C28H33FN6O2S
Molecular Weight: 536.68
Associated Items:
Representations
Canonical SMILES: CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
Standard InChI: InChI=1S/C28H33FN6O2S/c1-2-35-18-25(32-28(37)30-16-20-3-6-22(29)7-4-20)24-15-21(5-8-26(24)35)27-31-23(19-38-27)17-34-11-9-33(10-12-34)13-14-36/h3-8,15,18-19,36H,2,9-14,16-17H2,1H3,(H2,30,32,37)
Standard InChI Key: SYIBSZHBTNFZPQ-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: 536.68 | Molecular Weight (Monoisotopic): 536.2370 | AlogP: 4.36 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 7.22 | CX LogP: 3.51 | CX LogD: 3.29 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -2.14 |
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):