ID: ALA3628521

Max Phase: Preclinical

Molecular Formula: C24H25F3N4O3

Molecular Weight: 474.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1

Standard InChI:  InChI=1S/C24H25F3N4O3/c25-24(26,27)16-2-7-21-19(14-16)22(20(15-29-21)23(32)33)30-18-5-3-17(4-6-18)28-8-1-9-31-10-12-34-13-11-31/h2-7,14-15,28H,1,8-13H2,(H,29,30)(H,32,33)

Standard InChI Key:  BUEOVKRGLJNKPN-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: 474.48

Molecular Weight (Monoisotopic): 474.1879

AlogP: 4.83

#Rotatable Bonds: 8

Polar Surface Area: 86.72

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.23

CX Basic pKa: 7.59

CX LogP: 2.50

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.53

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