| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4563092
Max Phase: Preclinical
Molecular Formula: C20H16Cl2FN3S
Molecular Weight: 420.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1
Standard InChI: InChI=1S/C20H16Cl2FN3S/c21-16-6-1-13(11-17(16)22)7-8-24-12-18-19(14-2-4-15(23)5-3-14)25-20-26(18)9-10-27-20/h1-6,9-11,24H,7-8,12H2
Standard InChI Key: ACYYAKYCHSRGFX-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: 420.34 | Molecular Weight (Monoisotopic): 419.0426 | AlogP: 5.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.33 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.44 | CX LogP: 5.67 | CX LogD: 3.66 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -1.98 |
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):