7-(3-Methoxy-benzyloxy)-3,4-dimethyl-chromen-2-one

ID: ALA111310

Chembl Id: CHEMBL111310

Cas Number: 320350-87-6

PubChem CID: 904559

Max Phase: Preclinical

Molecular Formula: C19H18O4

Molecular Weight: 310.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1

Standard InChI:  InChI=1S/C19H18O4/c1-12-13(2)19(20)23-18-10-16(7-8-17(12)18)22-11-14-5-4-6-15(9-14)21-3/h4-10H,11H2,1-3H3

Standard InChI Key:  LRYCEYYGXGCVJT-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

MAOB Tclin Monoamine oxidase B (8835 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Maoa Monoamine oxidase A (2058 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Maob Monoamine oxidase B (2209 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ache Acetylcholinesterase (12221 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 310.35Molecular Weight (Monoisotopic): 310.1205AlogP: 4.00#Rotatable Bonds: 4
Polar Surface Area: 48.67Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.89CX LogD: 3.89
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.68Np Likeness Score: -0.40

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. Novaroli L, Daina A, Favre E, Bravo J, Carotti A, Leonetti F, Catto M, Carrupt PA, Reist M..  (2006)  Impact of species-dependent differences on screening, design, and development of MAO B inhibitors.,  49  (21): [PMID:17034132] [10.1021/jm060441e]
4. 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]

Source