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ID: ALA2334663
Max Phase: Preclinical
Molecular Formula: C19H15ClO3
Molecular Weight: 326.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1c(O)cc(Cl)cc1CCc1ccc2ccccc2c1
Standard InChI: InChI=1S/C19H15ClO3/c20-16-10-15(18(19(22)23)17(21)11-16)8-6-12-5-7-13-3-1-2-4-14(13)9-12/h1-5,7,9-11,21H,6,8H2,(H,22,23)
Standard InChI Key: WQVBSWPJXCYLIR-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
HEK293 82097 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Transcription factor SOX-18 84 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: 326.78 | Molecular Weight (Monoisotopic): 326.0710 | AlogP: 4.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.63 | CX Basic pKa: | CX LogP: 6.11 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: 0.23 |
References
| 1. Mamidyala SK, Ramu S, Huang JX, Robertson AA, Cooper MA.. (2013) Efficient synthesis of anacardic acid analogues and their antibacterial activities., 23 (6): [PMID:23416004] [10.1016/j.bmcl.2013.01.074] |
| 2. (2018) Inhibitors of sox18 protein activity for treating angiogenesis- and/or lymphangiogenesis-related diseases, |
Source
Source(2):