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N-(4-nitrophenyl)-1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-indene-2-carboxamide

ID: ALA258938

Chembl Id: CHEMBL258938

PubChem CID: 44450626

Max Phase: Preclinical

Molecular Formula: C16H14N2O5

Molecular Weight: 314.30

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C1C(=O)C2=C(CCCC2)C1=O

Standard InChI: InChI=1S/C16H14N2O5/c19-14-11-3-1-2-4-12(11)15(20)13(14)16(21)17-9-5-7-10(8-6-9)18(22)23/h5-8,13H,1-4H2,(H,17,21)

Standard InChI Key: ULDBILQQZDKBPX-UHFFFAOYSA-N

Parent:

ALA258938
N-(4-nitrophenyl)-1,3-dioxo-4,5,6,7-tetrahydroindene-2-carboxamide

KCNA1 Tclin Voltage-gated potassium channel subfamily A member 1/beta-1 (22 Activities)

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

KCNA1 Tclin Voltage-gated potassium channel subunit Kv1.1 (248 Activities)

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

KCND2 Tclin Potassium voltage-gated channel subfamily D member 2 (12 Activities)

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

Mus musculus (284745 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: 314.30	Molecular Weight (Monoisotopic): 314.0903	AlogP: 2.17	#Rotatable Bonds: 3
Polar Surface Area: 106.38	Molecular Species: ACID	HBA: 5	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.50	CX Basic pKa:	CX LogP: 3.06	CX LogD: 1.02
Aromatic Rings: 1	Heavy Atoms: 23	QED Weighted: 0.52	Np Likeness Score: -0.90

1. Lu Q, Peevey J, Jow F, Monaghan MM, Mendoza G, Zhang H, Wu J, Kim CY, Bicksler J, Greenblatt L, Lin SS, Childers W, Bowlby MR.. (2008) Disruption of Kv1.1 N-type inactivation by novel small molecule inhibitors (disinactivators)., 16 (6): [PMID:18226531] [10.1016/j.bmc.2007.12.031]

Source(1):