ID: ALA3290271

Max Phase: Preclinical

Molecular Formula: C19H23N3O3

Molecular Weight: 341.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(-c3ccccc3)nn2)O1

Standard InChI:  InChI=1S/C19H23N3O3/c1-14(2)10-11-24-19-9-8-17(23)18(25-19)13-22-12-16(20-21-22)15-6-4-3-5-7-15/h3-9,12,14,18-19H,10-11,13H2,1-2H3/t18-,19+/m1/s1

Standard InChI Key:  GWCKAKFWWJBMSY-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: 341.41

Molecular Weight (Monoisotopic): 341.1739

AlogP: 2.86

#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: 4.30

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.34

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