| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4562469
Max Phase: Preclinical
Molecular Formula: C19H12BrCl2N3OS
Molecular Weight: 481.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1ccc(CO/N=C/c2c(-c3ccc(Br)cc3)nc3sccn23)cc1Cl
Standard InChI: InChI=1S/C19H12BrCl2N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
Standard InChI Key: AERQHGOFHYGQHP-AUEPDCJTSA-N
Associated Targets(Human)
Nuclear receptor subfamily 1 group I member 3 655 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 481.20 | Molecular Weight (Monoisotopic): 478.9262 | AlogP: 6.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.60 | CX LogP: 6.55 | CX LogD: 6.55 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.24 | Np Likeness Score: -1.90 |
References
| 1. Liang D, Li L, Lynch C, Diethelm-Varela B, Xia M, Xue F, Wang H.. (2019) DL5050, a Selective Agonist for the Human Constitutive Androstane Receptor., 10 (7): [PMID:31312405] [10.1021/acsmedchemlett.9b00079] |
Source
Source(1):