ID: ALA5272613

Max Phase: Preclinical

Molecular Formula: C21H19F3N2O2

Molecular Weight: 388.39

Representations

Canonical SMILES:  Cc1cc(C)cc(NC(=O)COc2cc(C)nc3ccc(C(F)(F)F)cc23)c1

Standard InChI:  InChI=1S/C21H19F3N2O2/c1-12-6-13(2)8-16(7-12)26-20(27)11-28-19-9-14(3)25-18-5-4-15(10-17(18)19)21(22,23)24/h4-10H,11H2,1-3H3,(H,26,27)

Standard InChI Key:  OGDXCZOKQFUUBD-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: 388.39

Molecular Weight (Monoisotopic): 388.1399

AlogP: 5.20

#Rotatable Bonds: 4

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.59

CX Basic pKa: 6.38

CX LogP: 4.92

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.68

References

1. Pitta E, Rogacki MK, Balabon O, Huss S, Cunningham F, Lopez-Roman EM, Joossens J, Augustyns K, Ballell L, Bates RH, Van der Veken P..  (2016)  Searching for New Leads for Tuberculosis: Design, Synthesis, and Biological Evaluation of Novel 2-Quinolin-4-yloxyacetamides.,  59  (14): [PMID:27348630] [10.1021/acs.jmedchem.6b00245]

Source

Source(1):

• Scientific Literature