ID: ALA83178

Max Phase: Preclinical

Molecular Formula: C10H15NO4

Molecular Weight: 213.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1oc(C2NCC(O)C2O)cc1CO

Standard InChI:  InChI=1S/C10H15NO4/c1-5-6(4-12)2-8(15-5)9-10(14)7(13)3-11-9/h2,7,9-14H,3-4H2,1H3

Standard InChI Key:  XVJUIKJDTLWLBB-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: 213.23

Molecular Weight (Monoisotopic): 213.1001

AlogP: -0.55

#Rotatable Bonds: 2

Polar Surface Area: 85.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.15

CX Basic pKa: 8.10

CX LogP: -1.35

CX LogD: -2.13

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.53

Np Likeness Score: 1.01

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