ID: ALA4856375

Max Phase: Preclinical

Molecular Formula: C7H16ClNO4

Molecular Weight: 177.20

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C7H15NO4.ClH/c1-7(3-9)6(12)5(11)4(10)2-8-7;/h4-6,8-12H,2-3H2,1H3;1H/t4-,5+,6-,7+;/m0./s1

Standard InChI Key:  RZXYTHACWAXVNW-DABREVLYSA-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: 177.20

Molecular Weight (Monoisotopic): 177.1001

AlogP: -2.58

#Rotatable Bonds: 1

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: 8.16

CX LogP: -2.61

CX LogD: -3.43

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.30

Np Likeness Score: 1.91

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