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ID: ALA2334328
Max Phase: Preclinical
Molecular Formula: C14H14O3
Molecular Weight: 230.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cc(CCc2ccccc2)cc(O)c1O
Standard InChI: InChI=1S/C14H14O3/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-5,8-9,15-17H,6-7H2
Standard InChI Key: IXCDMVAMUUBIMY-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
HEK293 82097 Activities
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Associated Targets(non-human)
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: 230.26 | Molecular Weight (Monoisotopic): 230.0943 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.16 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: 0.63 |
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):