ID: ALA2114148

Max Phase: Preclinical

Molecular Formula: C12H17NO5

Molecular Weight: 255.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C

Standard InChI:  InChI=1S/C12H17NO5/c1-3-17-12(16)7-4-9(18-6(7)2)10-11(15)8(14)5-13-10/h4,8,10-11,13-15H,3,5H2,1-2H3/t8-,10-,11-/m1/s1

Standard InChI Key:  HQEANUUDGAQVBA-FBIMIBRVSA-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: 255.27

Molecular Weight (Monoisotopic): 255.1107

AlogP: 0.13

#Rotatable Bonds: 3

Polar Surface Area: 91.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.16

CX Basic pKa: 7.93

CX LogP: -0.22

CX LogD: -0.87

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: 0.38

References

1. Moreno-Vargas AJ, Demange R, Fuentes J, Robina I, Vogel P..  (2002)  Synthesis of [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-5-methylfuran-4-carboxylic acid derivatives: new leads as selective beta-galactosidase inhibitors.,  12  (17): [PMID:12161128] [10.1016/s0960-894x(02)00397-9]

Source

Source(1):

• Scientific Literature