(6,8-dimethyl-2-(pyridin-2-yl)quinolin-4-yl)(4-(furan-2-carbonyl)piperazin-1-yl)methanone

ID: ALA5277150

Chembl Id: CHEMBL5277150

Max Phase: Preclinical

Molecular Formula: C26H24N4O3

Molecular Weight: 440.50

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1

Standard InChI:  InChI=1S/C26H24N4O3/c1-17-14-18(2)24-19(15-17)20(16-22(28-24)21-6-3-4-8-27-21)25(31)29-9-11-30(12-10-29)26(32)23-7-5-13-33-23/h3-8,13-16H,9-12H2,1-2H3

Standard InChI Key:  KFHVWLLPMJATMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277150

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.50

Molecular Weight (Monoisotopic): 440.1848

AlogP: 4.10

#Rotatable Bonds: 3

Polar Surface Area: 79.54

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.06

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.49

References

1. Figuerola-Asencio L, Morales P, Zhao P, Hurst DP, Sayed SS, Colón KL, Gómez-Cañas M, Fernández-Ruiz J, Croatt MP, Reggio PH, Abood ME, Jagerovic N..  (2023)  Thienopyrimidine Derivatives as GPR55 Receptor Antagonists: Insight into Structure-Activity Relationship.,  14  (1.0): [PMID:36655130] [10.1021/acsmedchemlett.2c00325]

Source

Source(1):

• Scientific Literature