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3-methoxy-9-oxo-9H-indeno[1,2-b]pyrazine-2-carbonitrile

ID: ALA4438288

Chembl Id: CHEMBL4438288

PubChem CID: 16065353

Max Phase: Preclinical

Molecular Formula: C13H7N3O2

Molecular Weight: 237.22

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1nc2c(nc1C#N)C(=O)c1ccccc1-2

Standard InChI: InChI=1S/C13H7N3O2/c1-18-13-9(6-14)15-11-10(16-13)7-4-2-3-5-8(7)12(11)17/h2-5H,1H3

Standard InChI Key: NIMDHPBOPNWALH-UHFFFAOYSA-N

Parent:

ALA4438288
3-methoxy-9-oxo-9H-indeno[1,2-b]pyrazine-2-carbonitrile

NQO1 Tchem Quinone reductase 1 (1746 Activities)

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

USP7 Tchem Ubiquitin carboxyl-terminal hydrolase 7 (837 Activities)

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

USP47 Tchem Ubiquitin carboxyl-terminal hydrolase 47 (99 Activities)

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

USP8 Tchem Ubiquitin carboxyl-terminal hydrolase 8 (245 Activities)

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

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: 237.22	Molecular Weight (Monoisotopic): 237.0538	AlogP: 1.57	#Rotatable Bonds: 1
Polar Surface Area: 75.87	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.12	CX LogD: 2.12
Aromatic Rings: 2	Heavy Atoms: 18	QED Weighted: 0.64	Np Likeness Score: -0.58

1. Wu X, Li X, Li Z, Yu Y, You Q, Zhang X.. (2018) Discovery of Nonquinone Substrates for NAD(P)H: Quinone Oxidoreductase 1 (NQO1) as Effective Intracellular ROS Generators for the Treatment of Drug-Resistant Non-Small-Cell Lung Cancer., 61 (24): [PMID:30508483] [10.1021/acs.jmedchem.8b01424]
2. Li P, Liu HM.. (2020) Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors., 191 [PMID:32092586] [10.1016/j.ejmech.2020.112107]

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