ID: ALA87234

Max Phase: Preclinical

Molecular Formula: C12H18N2O4

Molecular Weight: 254.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H18N2O4/c1-3-13-12(17)7-4-9(18-6(7)2)10-11(16)8(15)5-14-10/h4,8,10-11,14-16H,3,5H2,1-2H3,(H,13,17)

Standard InChI Key:  GCYDGJRKTRAQRC-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: 254.29

Molecular Weight (Monoisotopic): 254.1267

AlogP: -0.30

#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: 13.14

CX Basic pKa: 7.68

CX LogP: -1.15

CX LogD: -1.61

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.59

Np Likeness Score: -0.02

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