Representations

Canonical SMILES: O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]

Standard InChI: InChI=1S/C22H17N3O.BrH/c26-21-12-17-18-14-25(13-15-6-2-1-3-7-15)11-10-20(18)24-22(17)16-8-4-5-9-19(16)23-21;/h1-11,14H,12-13H2,(H,23,26);1H

Standard InChI Key: NDYRLQTTYAQSBB-UHFFFAOYSA-N

Associated Targets(Human)

Cyclin-dependent kinase 2/cyclin A 2220 Activities

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

Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities

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

CDK9/cyclin T1 2643 Activities

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

Dual specificty protein kinase CLK1 2189 Activities

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

Cyclin-dependent kinase 1/cyclin B 899 Activities

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

Casein kinase I 67 Activities

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

CDK9/Cyclin T 16 Activities

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

Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities

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

Associated Targets(non-human)

Casein kinase I isoform alpha 80 Activities

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

Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities

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

Glycogen synthase kinase 3 64 Activities

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Properties

Molecular Weight: 340.41	Molecular Weight (Monoisotopic): 340.1444	AlogP: 3.67	#Rotatable Bonds: 2
Polar Surface Area: 48.77	Molecular Species: NEUTRAL	HBA: 1	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.06	CX Basic pKa:	CX LogP: -0.70	CX LogD: -0.70
Aromatic Rings: 4	Heavy Atoms: 26	QED Weighted: 0.54	Np Likeness Score: -0.09

References

1. Power DP, Lozach O, Meijer L, Grayson DH, Connon SJ.. (2010) Concise synthesis and CDK/GSK inhibitory activity of the missing 9-azapaullones., 20 (16): [PMID:20621478] [10.1016/j.bmcl.2010.06.024]
2. Akunuri R, Vadakattu M, Bujji S, Veerareddy V, Madhavi YV, Nanduri S.. (2021) Fused-azepinones: Emerging scaffolds of medicinal importance., 220 [PMID:33901899] [10.1016/j.ejmech.2021.113445]

Source

Source(1):

Scientific Literature