| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4577011
Max Phase: Preclinical
Molecular Formula: C20H16BrCl2N3S
Molecular Weight: 481.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1ccc(CCNCc2c(-c3ccc(Br)cc3)nc3sccn23)cc1Cl
Standard InChI: InChI=1S/C20H16BrCl2N3S/c21-15-4-2-14(3-5-15)19-18(26-9-10-27-20(26)25-19)12-24-8-7-13-1-6-16(22)17(23)11-13/h1-6,9-11,24H,7-8,12H2
Standard InChI Key: NGNDBEZYYAWDAU-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: 481.25 | Molecular Weight (Monoisotopic): 478.9625 | AlogP: 6.46 | #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: 9.43 | CX LogP: 6.29 | CX LogD: 4.28 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -1.80 |
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):