The store will not work correctly when cookies are disabled.
7-(3-Hydroxy-benzyloxy)-3,4-dimethyl-chromen-2-one
ID: ALA107488
Chembl Id: CHEMBL107488
PubChem CID: 10518026
Max Phase: Preclinical
Molecular Formula: C18H16O4
Molecular Weight: 296.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1c(C)c2ccc(OCc3cccc(O)c3)cc2oc1=O
Standard InChI: InChI=1S/C18H16O4/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9,19H,10H2,1-2H3
Standard InChI Key: GLRZWGPLUSPXHR-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
---|
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Calculated Properties
Molecular Weight: 296.32 | Molecular Weight (Monoisotopic): 296.1049 | AlogP: 3.69 | #Rotatable Bonds: 3 |
Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.37 | CX Basic pKa: ┄ | CX LogP: 3.74 | CX LogD: 3.74 |
Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.04 |
References
1. Brühlmann C, Ooms F, Carrupt PA, Testa B, Catto M, Leonetti F, Altomare C, Carotti A.. (2001) Coumarins derivatives as dual inhibitors of acetylcholinesterase and monoamine oxidase., 44 (19): [PMID:11543689] [10.1021/jm010894d] |
2. Gnerre C, Catto M, Leonetti F, Weber P, Carrupt PA, Altomare C, Carotti A, Testa B.. (2000) Inhibition of monoamine oxidases by functionalized coumarin derivatives: biological activities, QSARs, and 3D-QSARs., 43 (25): [PMID:11123983] [10.1021/jm001028o] |
3. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK.. (2018) Privileged scaffolds as MAO inhibitors: Retrospect and prospects., 145 [PMID:29335210] [10.1016/j.ejmech.2018.01.003] |