ID: ALA430644

Max Phase: Preclinical

Molecular Formula: C16H18N2O4

Molecular Weight: 302.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1oc(C2NCC(O)C2O)cc1C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C16H18N2O4/c1-9-11(16(21)18-10-5-3-2-4-6-10)7-13(22-9)14-15(20)12(19)8-17-14/h2-7,12,14-15,17,19-20H,8H2,1H3,(H,18,21)

Standard InChI Key:  XPEGIGALEVPIAG-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: 302.33

Molecular Weight (Monoisotopic): 302.1267

AlogP: 1.21

#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: 7.66

CX LogP: 0.51

CX LogD: 0.06

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -0.28

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