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3-Benzyl-8-methoxy-1,2,3,4-tetrahydro-chromeno[3,4-c]pyridin-5-one

ID: ALA328054

Max Phase: Preclinical

Molecular Formula: C20H19NO3

Molecular Weight: 321.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3

Standard InChI: InChI=1S/C20H19NO3/c1-23-15-7-8-17-16-9-10-21(12-14-5-3-2-4-6-14)13-18(16)20(22)24-19(17)11-15/h2-8,11H,9-10,12-13H2,1H3

Standard InChI Key: XPBGNLUNAORHQZ-UHFFFAOYSA-N

DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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

DRD2 Tclin Dopamine receptors; D2 & D4 (375 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: 321.38	Molecular Weight (Monoisotopic): 321.1365	AlogP: 3.36	#Rotatable Bonds: 3
Polar Surface Area: 42.68	Molecular Species: NEUTRAL	HBA: 4	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 7.57	CX LogP: 3.00	CX LogD: 2.60
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.69	Np Likeness Score: -0.53

1. Unangst PC, Capiris T, Connor DT, Heffner TG, MacKenzie RG, Miller SR, Pugsley TA, Wise LD.. (1997) Chromeno[3,4-c]pyridin-5-ones: selective human dopamine D4 receptor antagonists as potential antipsychotic agents., 40 (17): [PMID:9276014] [10.1021/jm970170v]
2. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M.. (2021) A review: Biologically active 3,4-heterocycle-fused coumarins., 212 [PMID:33276991] [10.1016/j.ejmech.2020.113034]

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