ID: ALA3628458

Max Phase: Preclinical

Molecular Formula: C24H24F3N3O4

Molecular Weight: 475.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1

Standard InChI:  InChI=1S/C24H24F3N3O4/c25-24(26,27)16-2-7-21-19(14-16)22(20(15-28-21)23(31)32)29-17-3-5-18(6-4-17)34-11-1-8-30-9-12-33-13-10-30/h2-7,14-15H,1,8-13H2,(H,28,29)(H,31,32)

Standard InChI Key:  JZXPKAMHVFNATC-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: 475.47

Molecular Weight (Monoisotopic): 475.1719

AlogP: 4.80

#Rotatable Bonds: 8

Polar Surface Area: 83.92

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.24

CX Basic pKa: 7.46

CX LogP: 3.00

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.54

References

1. Medapi B, Suryadevara P, Renuka J, Sridevi JP, Yogeeswari P, Sriram D..  (2015)  4-Aminoquinoline derivatives as novel Mycobacterium tuberculosis GyrB inhibitors: Structural optimization, synthesis and biological evaluation.,  103  [PMID:26318054] [10.1016/j.ejmech.2015.06.032]

Source

Source(1):

• Scientific Literature