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ID: ALA1523279
Max Phase: Preclinical
Molecular Formula: C19H18O3
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
Standard InChI: InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3
Standard InChI Key: ZHGKQUXXASLVQQ-UHFFFAOYSA-N
Associated Targets(Human)
EYA3 Tbio Eyes absent homolog 3 (40 Activities)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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MCF-10A (2462 Activities)
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HUVEC (11049 Activities)
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Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
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Eya3 Eyes absent homolog 3 (9 Activities)
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Aorta (52 Activities)
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Danio rerio (3092 Activities)
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Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: Yes | 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: 294.35 | Molecular Weight (Monoisotopic): 294.1256 | AlogP: 4.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.80 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: 0.35 |
References
| 1. PubChem BioAssay data set, |
| 2. Gordon CP, Williams P, Chan WC.. (2013) Attenuating Staphylococcus aureus virulence gene regulation: a medicinal chemistry perspective., 56 (4): [PMID:23294220] [10.1021/jm3014635] |
| 3. (2016) Use of small molecule inhibitors targeting eya tyrosine phosphatase, |
| 4. (2017) Use of small molecule inhibitors targeting EYA tyrosine phosphatase, |
Source
Source(3):