ID: ALA4171147

Max Phase: Preclinical

Molecular Formula: C33H38N2O6

Molecular Weight: 558.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(OC)c(OC)cc3n2)cc1

Standard InChI:  InChI=1S/C33H38N2O6/c1-6-14-40-25-9-7-22(8-10-25)27-19-29(26-18-32(38-4)33(39-5)20-28(26)34-27)41-15-13-35-12-11-23-16-30(36-2)31(37-3)17-24(23)21-35/h7-10,16-20H,6,11-15,21H2,1-5H3

Standard InChI Key:  NUPHAHUNOVWYAU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 558.68

Molecular Weight (Monoisotopic): 558.2730

AlogP: 6.16

#Rotatable Bonds: 12

Polar Surface Area: 71.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.79

CX LogP: 5.88

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.67

References

1. Felicetti T, Cannalire R, Pietrella D, Latacz G, Lubelska A, Manfroni G, Barreca ML, Massari S, Tabarrini O, Kieć-Kononowicz K, Schindler BD, Kaatz GW, Cecchetti V, Sabatini S..  (2018)  2-Phenylquinoline S. aureus NorA Efflux Pump Inhibitors: Evaluation of the Importance of Methoxy Group Introduction.,  61  (17): [PMID:30067360] [10.1021/acs.jmedchem.8b00791]

Source

Source(1):

• Scientific Literature