ID: ALA5274023

Max Phase: Preclinical

Molecular Formula: C27H25N3O4

Molecular Weight: 455.51

Representations

Canonical SMILES:  O=C1c2cc(N3CCOCC3)c(Cc3ccccc3)nc2C(c2ccoc2)N1Cc1ccco1

Standard InChI:  InChI=1S/C27H25N3O4/c31-27-22-16-24(29-9-13-32-14-10-29)23(15-19-5-2-1-3-6-19)28-25(22)26(20-8-12-33-18-20)30(27)17-21-7-4-11-34-21/h1-8,11-12,16,18,26H,9-10,13-15,17H2

Standard InChI Key:  BHUNDTOUHWJGPX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 455.51

Molecular Weight (Monoisotopic): 455.1845

AlogP: 4.44

#Rotatable Bonds: 6

Polar Surface Area: 71.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.35

CX Basic pKa: 2.35

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.77

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