ID: ALA305669

Max Phase: Preclinical

Molecular Formula: C14H22N2O4

Molecular Weight: 282.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)c1cc(C2NCC(O)C2O)oc1C

Standard InChI:  InChI=1S/C14H22N2O4/c1-4-16(5-2)14(19)9-6-11(20-8(9)3)12-13(18)10(17)7-15-12/h6,10,12-13,15,17-18H,4-5,7H2,1-3H3

Standard InChI Key:  JMGMYORMUHCVGM-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: 282.34

Molecular Weight (Monoisotopic): 282.1580

AlogP: 0.44

#Rotatable Bonds: 4

Polar Surface Area: 85.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.17

CX Basic pKa: 7.68

CX LogP: -0.57

CX LogD: -1.03

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -0.17

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