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5-hydroxy-6-oxo-N-(pyridin-3-yl)-2-(thiophen-2-yl)-1,6-dihydropyrimidine-4-carboxamide

ID: ALA3617284

Chembl Id: CHEMBL3617284

PubChem CID: 136094884

Max Phase: Preclinical

Molecular Formula: C14H10N4O3S

Molecular Weight: 314.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(Nc1cccnc1)c1nc(-c2cccs2)[nH]c(=O)c1O

Standard InChI: InChI=1S/C14H10N4O3S/c19-11-10(13(20)16-8-3-1-5-15-7-8)17-12(18-14(11)21)9-4-2-6-22-9/h1-7,19H,(H,16,20)(H,17,18,21)

Standard InChI Key: FNXLGHXWYRMSSR-UHFFFAOYSA-N

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

FEN1 Tchem Flap endonuclease 1 (12055 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: 314.33	Molecular Weight (Monoisotopic): 314.0474	AlogP: 1.85	#Rotatable Bonds: 3
Polar Surface Area: 107.97	Molecular Species: ACID	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 5.53	CX Basic pKa: 4.30	CX LogP: 0.63	CX LogD: -1.16
Aromatic Rings: 3	Heavy Atoms: 22	QED Weighted: 0.68	Np Likeness Score: -1.76

1. 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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