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3-(2,6-Difluorophenyl)-2-methylthio-4-oxo-3,4-dihydroquinazoline

ID: ALA1236215

Chembl Id: CHEMBL1236215

PubChem CID: 25229546

Max Phase: Preclinical

Molecular Formula: C15H10F2N2OS

Molecular Weight: 304.32

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F

Standard InChI: InChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3

Standard InChI Key: BFNBJSXMXXQLAW-UHFFFAOYSA-N

Parent:

ALA1236215
3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one

PDE7A Tclin Phosphodiesterase 7A (1104 Activities)

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

PDE4A Tclin Phosphodiesterase 4 (3344 Activities)

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

PDE4D Tclin Phosphodiesterase 4D (3546 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: 304.32	Molecular Weight (Monoisotopic): 304.0482	AlogP: 3.39	#Rotatable Bonds: 2
Polar Surface Area: 34.89	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.31	CX LogD: 4.31
Aromatic Rings: 3	Heavy Atoms: 21	QED Weighted: 0.54	Np Likeness Score: -1.48

1. Redondo M, Soteras I, Brea J, González-García A, Cadavid MI, Loza MI, Martinez A, Gil C, Campillo NE.. (2013) Unraveling phosphodiesterase surfaces. Identification of phosphodiesterase 7 allosteric modulation cavities., 70 [PMID:24239625] [10.1016/j.ejmech.2013.10.035]
2. Jansen C, Kooistra AJ, Kanev GK, Leurs R, de Esch IJ, de Graaf C.. (2016) PDEStrIAn: A Phosphodiesterase Structure and Ligand Interaction Annotated Database As a Tool for Structure-Based Drug Design., 59 (15): [PMID:26908025] [10.1021/acs.jmedchem.5b01813]
3. Haghighijoo Z, Zamani L, Moosavi F, Emami S.. (2022) Therapeutic potential of quinazoline derivatives for Alzheimer's disease: A comprehensive review., 227 [PMID:34742016] [10.1016/j.ejmech.2021.113949]

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