| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1968499
Max Phase: Preclinical
Molecular Formula: C18H17Cl2NO3
Molecular Weight: 366.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1
Standard InChI: InChI=1S/C18H17Cl2NO3/c19-15-4-3-13(17(20)7-15)11-24-16-5-1-12(2-6-16)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23)
Standard InChI Key: KLZLCOULUPUMAI-UHFFFAOYSA-N
Associated Targets(Human)
Leukocyte tyrosine kinase receptor 1542 Activities
Serine/threonine-protein kinase TAO1 2019 Activities
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Sphingosine 1-phosphate receptor Edg-1 5806 Activities
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Sphingosine 1-phosphate receptor Edg-8 813 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 366.24 | Molecular Weight (Monoisotopic): 365.0585 | AlogP: 4.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.77 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.72 | CX Basic pKa: 8.13 | CX LogP: 1.46 | CX LogD: 1.40 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -1.29 |
References
| 1. PubChem BioAssay data set, |
| 2. Hobson AD, Harris CM, van der Kam EL, Turner SC, Abibi A, Aguirre AL, Bousquet P, Kebede T, Konopacki DB, Gintant G, Kim Y, Larson K, Maull JW, Moore NS, Shi D, Shrestha A, Tang X, Zhang P, Sarris KK.. (2015) Discovery of A-971432, An Orally Bioavailable Selective Sphingosine-1-Phosphate Receptor 5 (S1P5) Agonist for the Potential Treatment of Neurodegenerative Disorders., 58 (23): [PMID:26509640] [10.1021/acs.jmedchem.5b00928] |
Source
Source(2):