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ID: ALA2334662
Max Phase: Preclinical
Molecular Formula: C20H18O4
Molecular Weight: 322.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c(C(=O)O)c(CCc2ccc3ccccc3c2)c1
Standard InChI: InChI=1S/C20H18O4/c1-24-17-11-16(19(20(22)23)18(21)12-17)9-7-13-6-8-14-4-2-3-5-15(14)10-13/h2-6,8,10-12,21H,7,9H2,1H3,(H,22,23)
Standard InChI Key: IWNNQMBHKDWYJC-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: 322.36 | Molecular Weight (Monoisotopic): 322.1205 | AlogP: 4.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.93 | CX Basic pKa: | CX LogP: 5.35 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: 0.60 |
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):