2-benzyl-7-(furan-2-yl)-3-morpholino-6-((tetrahydrofuran-2-yl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

ID: ALA5276057

Max Phase: Preclinical

Molecular Formula: C27H29N3O4

Molecular Weight: 459.55

Names and Identifiers

Canonical SMILES:  O=C1c2cc(N3CCOCC3)c(Cc3ccccc3)nc2C(c2ccco2)N1CC1CCCO1

Standard InChI:  InChI=1S/C27H29N3O4/c31-27-21-17-23(29-10-14-32-15-11-29)22(16-19-6-2-1-3-7-19)28-25(21)26(24-9-5-13-34-24)30(27)18-20-8-4-12-33-20/h1-3,5-7,9,13,17,20,26H,4,8,10-12,14-16,18H2

Standard InChI Key:  PCNWZKKIDPXVEP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5276057

   ---

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: 459.55

Molecular Weight (Monoisotopic): 459.2158

AlogP: 3.83

#Rotatable Bonds: 6

Polar Surface Area: 68.04

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.19

CX Basic pKa: 2.30

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.87

References

1. Morales-Salazar I, Montes-Enríquez FP, Garduño-Albino CE, García-Sánchez MA, Ibarra IA, Rojas-Aguirre Y, García-Hernández ME, Sarmiento-Silva RE, Alcaraz-Estrada SL, Díaz-Cervantes E, González-Zamora E, Islas-Jácome A..  (2023)  Synthesis of bis-furyl-pyrrolo[3,4-b]pyridin-5-ones via Ugi-Zhu reaction and in vitro activity assays against human SARS-CoV-2 and in silico studies on its main proteins.,  14  (1.0): [PMID:36760742] [10.1039/d2md00350c]

Source

Source(1):

• Scientific Literature