ID: ALA3290266

Max Phase: Preclinical

Molecular Formula: C17H25N3O4

Molecular Weight: 335.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H25N3O4/c1-13(2)8-10-23-17-7-6-15(22)16(24-17)12-20-11-14(18-19-20)5-3-4-9-21/h6-7,9,11,13,16-17H,3-5,8,10,12H2,1-2H3/t16-,17+/m1/s1

Standard InChI Key:  JCJJKTFMUQRPHY-SJORKVTESA-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: 335.40

Molecular Weight (Monoisotopic): 335.1845

AlogP: 1.71

#Rotatable Bonds: 10

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: 0.42

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: 0.27

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