3,4-Dimethyl-7-(3-methyl-benzyloxy)-chromen-2-one

Names and Identifiers

Canonical SMILES: Cc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1

Standard InChI: InChI=1S/C19H18O3/c1-12-5-4-6-15(9-12)11-21-16-7-8-17-13(2)14(3)19(20)22-18(17)10-16/h4-10H,11H2,1-3H3

Standard InChI Key: XZZUNARGJTUDCF-UHFFFAOYSA-N

Parent:

ALA109085
3,4-dimethyl-7-[(3-methylphenyl)methoxy]-2H-chromen-2-one

MAOB Tclin Monoamine oxidase B (8835 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACHE Tclin Acetylcholinesterase (18204 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Maoa Monoamine oxidase A (2058 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Maob Monoamine oxidase B (2209 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ache Acetylcholinesterase (12221 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Molecular Weight: 294.35	Molecular Weight (Monoisotopic): 294.1256	AlogP: 4.30	#Rotatable Bonds: 3
Polar Surface Area: 39.44	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.56	CX LogD: 4.56
Aromatic Rings: 3	Heavy Atoms: 22	QED Weighted: 0.68	Np Likeness Score: -0.53

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]

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