ID: ALA4854478

Max Phase: Preclinical

Molecular Formula: C13H28ClNO4

Molecular Weight: 261.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl

Standard InChI:  InChI=1S/C13H27NO4.ClH/c1-2-3-4-5-6-7-13(9-15)12(18)11(17)10(16)8-14-13;/h10-12,14-18H,2-9H2,1H3;1H/t10-,11+,12-,13-;/m0./s1

Standard InChI Key:  YBVLRFGMMVKDPR-BYVSKJIISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 261.36

Molecular Weight (Monoisotopic): 261.1940

AlogP: -0.24

#Rotatable Bonds: 7

Polar Surface Area: 92.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.84

CX Basic pKa: 8.36

CX LogP: 0.14

CX LogD: -0.86

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.41

Np Likeness Score: 1.47

References

1. Lu TT, Shimadate Y, Cheng B, Kanekiyo U, Kato A, Wang JZ, Li YX, Jia YM, Fleet GWJ, Yu CY..  (2021)  Synthesis and glycosidase inhibition of 5-C-alkyl-DNJ and 5-C-alkyl-l-ido-DNJ derivatives.,  224  [PMID:34340042] [10.1016/j.ejmech.2021.113716]

Source

Source(1):

• Scientific Literature