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

ID: ALA5285891

Max Phase: Preclinical

Molecular Formula: C27H25N3O5

Molecular Weight: 471.51

Names and Identifiers

Canonical SMILES:  O=C1c2cc(N3CCOCC3)c(Cc3ccc(O)cc3)nc2C(c2ccco2)N1Cc1ccco1

Standard InChI:  InChI=1S/C27H25N3O5/c31-19-7-5-18(6-8-19)15-22-23(29-9-13-33-14-10-29)16-21-25(28-22)26(24-4-2-12-35-24)30(27(21)32)17-20-3-1-11-34-20/h1-8,11-12,16,26,31H,9-10,13-15,17H2

Standard InChI Key:  HPDXUNBRNWVIHY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285891

   ---

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: 471.51

Molecular Weight (Monoisotopic): 471.1794

AlogP: 4.15

#Rotatable Bonds: 6

Polar Surface Area: 92.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.97

CX Basic pKa: 2.31

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -0.93

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