ID: ALA3627728

Max Phase: Preclinical

Molecular Formula: C24H27F3N6O2

Molecular Weight: 488.51

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H27F3N6O2/c25-24(26,27)16-2-7-21-19(14-16)22(20(15-30-21)23(34)32-28)31-18-5-3-17(4-6-18)29-8-1-9-33-10-12-35-13-11-33/h2-7,14-15,29H,1,8-13,28H2,(H,30,31)(H,32,34)

Standard InChI Key:  NQENCVLHNRXXDX-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: 488.51

Molecular Weight (Monoisotopic): 488.2148

AlogP: 3.73

#Rotatable Bonds: 8

Polar Surface Area: 104.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.80

CX Basic pKa: 7.37

CX LogP: 3.64

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.17

Np Likeness Score: -1.72

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