ID: ALA3290281

Max Phase: Preclinical

Molecular Formula: C21H35N3O3

Molecular Weight: 377.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCc1cnnn1C[C@H]1O[C@H](OCCC(C)C)C=CC1=O

Standard InChI:  InChI=1S/C21H35N3O3/c1-4-5-6-7-8-9-10-18-15-22-23-24(18)16-20-19(25)11-12-21(27-20)26-14-13-17(2)3/h11-12,15,17,20-21H,4-10,13-14,16H2,1-3H3/t20-,21+/m1/s1

Standard InChI Key:  YNRFWCFYAQGXNC-RTWAWAEBSA-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: 377.53

Molecular Weight (Monoisotopic): 377.2678

AlogP: 4.09

#Rotatable Bonds: 13

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: 1.07

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: 0.23

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