ID: ALA3290273

Max Phase: Preclinical

Molecular Formula: C19H22FN3O3

Molecular Weight: 359.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(-c3ccc(F)cc3)nn2)O1

Standard InChI:  InChI=1S/C19H22FN3O3/c1-13(2)9-10-25-19-8-7-17(24)18(26-19)12-23-11-16(21-22-23)14-3-5-15(20)6-4-14/h3-8,11,13,18-19H,9-10,12H2,1-2H3/t18-,19+/m1/s1

Standard InChI Key:  ZGHRRADNJAVQQW-MOPGFXCFSA-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: 359.40

Molecular Weight (Monoisotopic): 359.1645

AlogP: 3.00

#Rotatable Bonds: 7

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -0.61

References

1. Sharma S, Saquib M, Verma S, Mishra NN, Shukla PK, Srivastava R, Prabhakar YS, Shaw AK..  (2014)  Synthesis of 2,3,6-trideoxy sugar triazole hybrids as potential new broad spectrum antimicrobial agents.,  83  [PMID:24992075] [10.1016/j.ejmech.2014.06.048]

Source

Source(1):

• Scientific Literature