| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203510
Max Phase: Preclinical
Molecular Formula: C27H32N6OS
Molecular Weight: 488.66
Associated Items:
Representations
Canonical SMILES: CCn1cc(NC(=O)NCc2ccccc2)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
Standard InChI: InChI=1S/C27H32N6OS/c1-3-33-18-24(30-27(34)28-16-20-7-5-4-6-8-20)23-15-21(9-10-25(23)33)26-29-22(19-35-26)17-32-13-11-31(2)12-14-32/h4-10,15,18-19H,3,11-14,16-17H2,1-2H3,(H2,28,30,34)
Standard InChI Key: YSTJPENPDMKVLQ-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: 488.66 | Molecular Weight (Monoisotopic): 488.2358 | AlogP: 4.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 7.39 | CX LogP: 4.06 | CX LogD: 3.76 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -2.13 |
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):