ID: ALA3290278

Max Phase: Preclinical

Molecular Formula: C25H37N3O4

Molecular Weight: 443.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(COCC34CC5CC(CC(C5)C3)C4)nn2)O1

Standard InChI:  InChI=1S/C25H37N3O4/c1-17(2)5-6-31-24-4-3-22(29)23(32-24)14-28-13-21(26-27-28)15-30-16-25-10-18-7-19(11-25)9-20(8-18)12-25/h3-4,13,17-20,23-24H,5-12,14-16H2,1-2H3/t18?,19?,20?,23-,24+,25?/m1/s1

Standard InChI Key:  FTKLQKPBDWVNOK-OUOOCPCMSA-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: 443.59

Molecular Weight (Monoisotopic): 443.2784

AlogP: 3.92

#Rotatable Bonds: 10

Polar Surface Area: 75.47

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: 4.65

CX LogD: 4.65

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.17

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