ID: ALA85767

Max Phase: Preclinical

Molecular Formula: C11H15NO5

Molecular Weight: 241.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cc(C2NCC(O)C2O)oc1C

Standard InChI:  InChI=1S/C11H15NO5/c1-5-6(11(15)16-2)3-8(17-5)9-10(14)7(13)4-12-9/h3,7,9-10,12-14H,4H2,1-2H3

Standard InChI Key:  PWMHDFWOBAXQDM-UHFFFAOYSA-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: 241.24

Molecular Weight (Monoisotopic): 241.0950

AlogP: -0.26

#Rotatable Bonds: 2

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: -0.58

CX LogD: -1.22

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.62

Np Likeness Score: 0.58

References

1. Robina I, Moreno-Vargas AJ, Fernández-Bolaños JG, Fuentes J, Demange R, Vogel P..  (2001)  New leads for selective inhibitors of alpha-L-fucosidases. Synthesis and glycosidase inhibitory activities of [(2R,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]furan derivatives.,  11  (18): [PMID:11549468] [10.1016/s0960-894x(01)00497-8]

Source

Source(1):

• Scientific Literature