| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199962
Max Phase: Preclinical
Molecular Formula: C26H30ClN5O3S
Molecular Weight: 528.08
Associated Items:
Representations
Canonical SMILES: CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(-c3nc(CN(CCO)CCO)cs3)ccc21
Standard InChI: InChI=1S/C26H30ClN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35)
Standard InChI Key: HSERBMOWEPPECM-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: 528.08 | Molecular Weight (Monoisotopic): 527.1758 | AlogP: 4.55 | #Rotatable Bonds: 11 |
| Polar Surface Area: 102.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 6.61 | CX LogP: 3.44 | CX LogD: 3.37 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -2.10 |
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):