ID: ALA3290274

Max Phase: Preclinical

Molecular Formula: C18H27N3O3

Molecular Weight: 333.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(C3CCCC3)nn2)O1

Standard InChI:  InChI=1S/C18H27N3O3/c1-13(2)9-10-23-18-8-7-16(22)17(24-18)12-21-11-15(19-20-21)14-5-3-4-6-14/h7-8,11,13-14,17-18H,3-6,9-10,12H2,1-2H3/t17-,18+/m1/s1

Standard InChI Key:  KIZXNHSQJHRBIR-MSOLQXFVSA-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: 333.43

Molecular Weight (Monoisotopic): 333.2052

AlogP: 2.85

#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: 0.50

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -0.19

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