ID: ALA583378
Chembl Id: CHEMBL583378
Cas Number: 15584-10-8
PubChem CID: 5310669
Max Phase: Preclinical
Molecular Formula: C15H9FO3
Molecular Weight: 256.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12
Standard InChI: InChI=1S/C15H9FO3/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,17H
Standard InChI Key: QSPKURPSCTYUBO-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 256.23 | Molecular Weight (Monoisotopic): 256.0536 | AlogP: 3.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.48 | CX Basic pKa: ┄ | CX LogP: 3.18 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: 0.31 |
| 1. Matin A, Gavande N, Kim MS, Yang NX, Salam NK, Hanrahan JR, Roubin RH, Hibbs DE.. (2009) 7-Hydroxy-benzopyran-4-one derivatives: a novel pharmacophore of peroxisome proliferator-activated receptor alpha and -gamma (PPARalpha and gamma) dual agonists., 52 (21): [PMID:19807106] [10.1021/jm900964r] |
| 2. PubChem BioAssay data set, |
| 3. Matin A, Doddareddy MR, Gavande N, Nammi S, Groundwater PW, Roubin RH, Hibbs DE.. (2013) The discovery of novel isoflavone pan peroxisome proliferator-activated receptor agonists., 21 (3): [PMID:23265844] [10.1016/j.bmc.2012.11.040] |
| 4. Gao Q, Hanh J, Váradi L, Cairns R, Sjöström H, Liao VW, Wood P, Balaban S, Ong JA, Lin HY, Lai F, Hoy AJ, Grewal T, Groundwater PW, Hibbs DE.. (2015) Identification of dual PPARα/γ agonists and their effects on lipid metabolism., 23 (24): [PMID:26616289] [10.1016/j.bmc.2015.11.013] |
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