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7-(5-Cyclopropyl-[1,2,4]oxadiazol-3-yl)-4-methoxy-4H,6H-4,5a,8,9a-tetraaza-cyclopenta[e]acenaphthylen-5-one

ID: ALA140631

Chembl Id: CHEMBL140631

PubChem CID: 15268199

Max Phase: Preclinical

Molecular Formula: C17H14N6O3

Molecular Weight: 350.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COn1c(=O)n2c3c(cccc31)-n1cnc(-c3noc(C4CC4)n3)c1C2

Standard InChI: InChI=1S/C17H14N6O3/c1-25-23-11-4-2-3-10-14(11)21(17(23)24)7-12-13(18-8-22(10)12)15-19-16(26-20-15)9-5-6-9/h2-4,8-9H,5-7H2,1H3

Standard InChI Key: TZOCFNOFVIRARU-UHFFFAOYSA-N

Parent:

ALA140631
5-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-10-methoxy-2,4,8,10-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),3,5,11(15),12-pentaen-9-one

GABRA1 Tclin GABA-A receptor; alpha-1/beta-2/gamma-2 (1171 Activities)

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

Gabrp GABA-A receptor; anion channel (5731 Activities)

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

Rattus norvegicus (775804 Activities)

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

Gabrg2 GABA A receptor alpha-6/beta-2/gamma-2 (55 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: 350.34	Molecular Weight (Monoisotopic): 350.1127	AlogP: 1.34	#Rotatable Bonds: 3
Polar Surface Area: 92.90	Molecular Species: NEUTRAL	HBA: 9	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 3.51	CX LogP: 2.76	CX LogD: 2.76
Aromatic Rings: 4	Heavy Atoms: 26	QED Weighted: 0.49	Np Likeness Score: -1.04

1. Mickelson JW, Jacobsen EJ, Carter DB, Im HK, Im WB, Schreur PJ, Sethy VH, Tang AH, McGee JE, Petke JD.. (1996) High-affinity alpha-aminobutyric acid A/benzodiazepine ligands: synthesis and structure-activity relationship studies of a new series of tetracyclic imidazoquinoxalines., 39 (23): [PMID:8917654] [10.1021/jm960401i]

Source(1):