| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4580512
Max Phase: Preclinical
Molecular Formula: C15H13Cl2N3OS
Molecular Weight: 354.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nc2sccn2c1/C=N/OCc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C15H13Cl2N3OS/c1-2-13-14(20-5-6-22-15(20)19-13)8-18-21-9-10-3-4-11(16)12(17)7-10/h3-8H,2,9H2,1H3/b18-8+
Standard InChI Key: ZRPOGOCVTVSPTA-QGMBQPNBSA-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 |
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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: 354.26 | Molecular Weight (Monoisotopic): 353.0156 | AlogP: 4.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.34 | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: -2.03 |
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):