4-((1H-1,2,4-triazol-3-yl)thio)-7-(benzyloxy)-6-methoxyquinazoline

Names and Identifiers

Canonical SMILES: COc1cc2c(Sc3nc[nH]n3)ncnc2cc1OCc1ccccc1

Standard InChI: InChI=1S/C18H15N5O2S/c1-24-15-7-13-14(8-16(15)25-9-12-5-3-2-4-6-12)19-10-20-17(13)26-18-21-11-22-23-18/h2-8,10-11H,9H2,1H3,(H,21,22,23)

Standard InChI Key: VGXQILSJTYIDKJ-UHFFFAOYSA-N

Molfile:

 
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M  END

Alternative Forms

Parent:

ALA4877965
---

Associated Targets(Human)

KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)

Discover Target: KDM1A

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

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: 365.42	Molecular Weight (Monoisotopic): 365.0946	AlogP: 3.49	#Rotatable Bonds: 6
Polar Surface Area: 85.81	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.67	CX Basic pKa: 1.59	CX LogP: 3.91	CX LogD: 3.91
Aromatic Rings: 4	Heavy Atoms: 26	QED Weighted: 0.52	Np Likeness Score: -1.08

References

1. Li Z, Qin T, Li Z, Zhao X, Zhang X, Zhao T, Yang N, Miao J, Ma J, Zhang Z.. (2021) Discovery of quinazoline derivatives as a novel class of potent and in vivo efficacious LSD1 inhibitors by drug repurposing., 225 [PMID:34416665] [10.1016/j.ejmech.2021.113778]

Source

Source(1):

Scientific Literature