| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4566342
Max Phase: Preclinical
Molecular Formula: C22H19ClN4S
Molecular Weight: 406.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1ccc(-c2nc3sccn3c2CNCCc2c[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C22H19ClN4S/c23-17-7-5-15(6-8-17)21-20(27-11-12-28-22(27)26-21)14-24-10-9-16-13-25-19-4-2-1-3-18(16)19/h1-8,11-13,24-25H,9-10,14H2
Standard InChI Key: LSIICHRDIJMBGF-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: 406.94 | Molecular Weight (Monoisotopic): 406.1019 | AlogP: 5.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 45.12 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 5.02 | CX LogD: 2.78 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -1.58 |
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):