ID: ALA5272330

Max Phase: Preclinical

Molecular Formula: C19H16F2N2O3

Molecular Weight: 358.34

Representations

Canonical SMILES:  COc1ccc2nc(C)cc(OCC(=O)Nc3cc(F)cc(F)c3)c2c1

Standard InChI:  InChI=1S/C19H16F2N2O3/c1-11-5-18(16-9-15(25-2)3-4-17(16)22-11)26-10-19(24)23-14-7-12(20)6-13(21)8-14/h3-9H,10H2,1-2H3,(H,23,24)

Standard InChI Key:  HCNPOKMAXKNMER-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: 358.34

Molecular Weight (Monoisotopic): 358.1129

AlogP: 3.85

#Rotatable Bonds: 5

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.10

CX Basic pKa: 6.53

CX LogP: 3.14

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.63

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