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3-Hydroxy-7-p-tolyl-1H-furo[3,2-d]pyrimidine-2,4-dione

ID: ALA182381

Chembl Id: CHEMBL182381

Cas Number: 824983-99-5

PubChem CID: 44392232

Max Phase: Preclinical

Molecular Formula: C13H10N2O4

Molecular Weight: 258.23

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1

Standard InChI: InChI=1S/C13H10N2O4/c1-7-2-4-8(5-3-7)9-6-19-11-10(9)14-13(17)15(18)12(11)16/h2-6,18H,1H3,(H,14,17)

Standard InChI Key: FFGCIABZEPVWCP-UHFFFAOYSA-N

Parent:

ALA182381
3-Hydroxy-7-(4-methylphenyl)furo[3,2-d]pyrimidine-2,4(1H,3H)-dione

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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

ERCC5 Tchem DNA excision repair protein ERCC-5 (64 Activities)

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

ERCC1 Tbio DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (129 Activities)

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

DNASE1 Tchem Deoxyribonuclease-1 (73 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: 258.23	Molecular Weight (Monoisotopic): 258.0641	AlogP: 1.50	#Rotatable Bonds: 1
Polar Surface Area: 88.23	Molecular Species: ACID	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 5.14	CX Basic pKa: ┄	CX LogP: 2.61	CX LogD: 0.60
Aromatic Rings: 3	Heavy Atoms: 19	QED Weighted: 0.65	Np Likeness Score: 0.00

1. Tumey LN, Bom D, Huck B, Gleason E, Wang J, Silver D, Brunden K, Boozer S, Rundlett S, Sherf B, Murphy S, Dent T, Leventhal C, Bailey A, Harrington J, Bennani YL.. (2005) The identification and optimization of a N-hydroxy urea series of flap endonuclease 1 inhibitors., 15 (2): [PMID:15603939] [10.1016/j.bmcl.2004.10.086]
2. Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B.. (2015) N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF., 25 (19): [PMID:26321360] [10.1016/j.bmcl.2015.08.024]

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