9-Benzyl-6-oxo-5,6,7,12-tetrahydro-5,12-diaza-9-azonia-dibenzo[a,e]azulene bromide

ID: ALA1782169

Chembl Id: CHEMBL1782169

PubChem CID: 54585955

Max Phase: Preclinical

Molecular Formula: C22H18BrN3O

Molecular Weight: 340.41

Molecule Type: Small molecule

Names and Identifiers

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

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

Calculated 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: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

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