| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574159
Max Phase: Preclinical
Molecular Formula: C21H19Cl2N3OS
Molecular Weight: 432.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1
Standard InChI: InChI=1S/C21H19Cl2N3OS/c1-27-16-5-3-15(4-6-16)20-19(26-10-11-28-21(26)25-20)13-24-9-8-14-2-7-17(22)18(23)12-14/h2-7,10-12,24H,8-9,13H2,1H3
Standard InChI Key: AMDXEVFRALNSNL-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor subfamily 1 group I member 3 655 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 432.38 | Molecular Weight (Monoisotopic): 431.0626 | AlogP: 5.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 38.56 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.44 | CX LogP: 5.37 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -1.64 |
References
| 1. Liang D, Li L, Lynch C, Mackowiak B, Hedrich WD, Ai Y, Yin Y, Heyward S, Xia M, Wang H, Xue F.. (2019) Human constitutive androstane receptor agonist DL5016: A novel sensitizer for cyclophosphamide-based chemotherapies., 179 [PMID:31247375] [10.1016/j.ejmech.2019.06.031] |
Source
Source(1):