ID: ALA3290267

Max Phase: Preclinical

Molecular Formula: C14H19N3O4

Molecular Weight: 293.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H19N3O4/c1-10(2)5-6-20-14-4-3-12(19)13(21-14)8-17-7-11(9-18)15-16-17/h3-4,7,9-10,13-14H,5-6,8H2,1-2H3/t13-,14+/m1/s1

Standard InChI Key:  VIUVACJPOBBGRF-KGLIPLIRSA-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: 293.32

Molecular Weight (Monoisotopic): 293.1376

AlogP: 1.00

#Rotatable Bonds: 7

Polar Surface Area: 83.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.70

Np Likeness Score: -0.05

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