| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4519651
Max Phase: Preclinical
Molecular Formula: C20H18N2O3S
Molecular Weight: 366.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)C(Sc1cccc[n+]1[O-])c1ccccc1
Standard InChI: InChI=1S/C20H18N2O3S/c1-25-17-12-6-5-11-16(17)21-20(23)19(15-9-3-2-4-10-15)26-18-13-7-8-14-22(18)24/h2-14,19H,1H3,(H,21,23)
Standard InChI Key: HRNOJRMDEAFOQH-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylcholine transfer protein 43 Activities
START domain-containing protein 10 9 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: 366.44 | Molecular Weight (Monoisotopic): 366.1038 | AlogP: 3.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.90 | CX Basic pKa: 0.52 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.11 |
References
| 1. (2017) Phosphatidylcholine transfer protein inhibitors, |
Source
Source(1):