ID: ALA3290276

Max Phase: Preclinical

Molecular Formula: C24H28N4O5

Molecular Weight: 452.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCN3C(=O)c4ccccc4C3=O)nn2)O1

Standard InChI:  InChI=1S/C24H28N4O5/c1-16(2)11-13-32-22-10-9-20(29)21(33-22)15-27-14-17(25-26-27)6-5-12-28-23(30)18-7-3-4-8-19(18)24(28)31/h3-4,7-10,14,16,21-22H,5-6,11-13,15H2,1-2H3/t21-,22+/m1/s1

Standard InChI Key:  QPMZDEAWFHGWMX-YADHBBJMSA-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: 452.51

Molecular Weight (Monoisotopic): 452.2060

AlogP: 2.42

#Rotatable Bonds: 10

Polar Surface Area: 103.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.42

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -0.54

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