9-azapaullone

ID: ALA1782168

Chembl Id: CHEMBL1782168

Cas Number: 1244029-68-2

PubChem CID: 54582100

Max Phase: Preclinical

Molecular Formula: C15H11N3O

Molecular Weight: 249.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 9-Azapaullone | 9-Azapaullone|CHEMBL1782168|1244029-68-2|BDBM50346235|PD129624|7,12-Dihydrobenzo[b]pyrido[3',4':4,5]pyrrolo[2,3-d]azepin-6(5H)-one

Canonical SMILES:  O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1

Standard InChI:  InChI=1S/C15H11N3O/c19-14-7-10-11-8-16-6-5-13(11)18-15(10)9-3-1-2-4-12(9)17-14/h1-6,8,18H,7H2,(H,17,19)

Standard InChI Key:  WOUDPYBESPZALS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1782168

   9-Azapaullone

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: 249.27

Molecular Weight (Monoisotopic): 249.0902

AlogP: 2.72

#Rotatable Bonds: ┄

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.77

CX Basic pKa: 7.91

CX LogP: 1.52

CX LogD: 1.02

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: -0.20

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