ID: ALA75265

Max Phase: Preclinical

Molecular Formula: C13H20N2O4

Molecular Weight: 268.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1oc(C2NCC(O)C2O)cc1C(=O)NC(C)C

Standard InChI:  InChI=1S/C13H20N2O4/c1-6(2)15-13(18)8-4-10(19-7(8)3)11-12(17)9(16)5-14-11/h4,6,9,11-12,14,16-17H,5H2,1-3H3,(H,15,18)

Standard InChI Key:  VHRUAYMCMAKGDX-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: 268.31

Molecular Weight (Monoisotopic): 268.1423

AlogP: 0.09

#Rotatable Bonds: 3

Polar Surface Area: 94.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.15

CX Basic pKa: 7.68

CX LogP: -0.73

CX LogD: -1.19

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: 0.00

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