| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4582135
Max Phase: Preclinical
Molecular Formula: C20H12Cl2N4OS
Molecular Weight: 427.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
Standard InChI: InChI=1S/C20H12Cl2N4OS/c21-16-6-3-14(9-17(16)22)12-27-24-11-18-19(25-20-26(18)7-8-28-20)15-4-1-13(10-23)2-5-15/h1-9,11H,12H2/b24-11+
Standard InChI Key: HAOPXYFUPPKWEG-BHGWPJFGSA-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 |
|---|
Properties
| Molecular Weight: 427.32 | Molecular Weight (Monoisotopic): 426.0109 | AlogP: 5.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.60 | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.30 | Np Likeness Score: -2.08 |
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):