ID: ALA5173495

Max Phase: Preclinical

Molecular Formula: C33H39N3O4

Molecular Weight: 541.69

Representations

Canonical SMILES:  CCCOc1ccc(-c2cc(OCCN3CCN(Cc4ccccc4)CC3)c3c(OC)cc(OC)cc3n2)cc1

Standard InChI:  InChI=1S/C33H39N3O4/c1-4-19-39-27-12-10-26(11-13-27)29-23-32(33-30(34-29)21-28(37-2)22-31(33)38-3)40-20-18-35-14-16-36(17-15-35)24-25-8-6-5-7-9-25/h5-13,21-23H,4,14-20,24H2,1-3H3

Standard InChI Key:  VIWHUUDPXQKENJ-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: 541.69

Molecular Weight (Monoisotopic): 541.2941

AlogP: 5.90

#Rotatable Bonds: 12

Polar Surface Area: 56.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.86

CX LogP: 6.00

CX LogD: 5.39

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -0.83

References

1. Nizi MG, Persoons L, Corona A, Felicetti T, Cernicchi G, Massari S, Manfroni G, Vangeel L, Barreca ML, Esposito F, Jochmans D, Milia J, Cecchetti V, Schols D, Neyts J, Tramontano E, Sabatini S, De Jonghe S, Tabarrini O..  (2022)  Discovery of 2-Phenylquinolines with Broad-Spectrum Anti-coronavirus Activity.,  13  (5.0): [PMID:35571875] [10.1021/acsmedchemlett.2c00123]

Source

Source(1):

• Scientific Literature