ID: ALA3971616

Max Phase: Preclinical

Molecular Formula: C10H18N2O2S

Molecular Weight: 230.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC/N=C1/SC[C@H]2[C@H](O)[C@@H](O)CN12

Standard InChI:  InChI=1S/C10H18N2O2S/c1-2-3-4-11-10-12-5-8(13)9(14)7(12)6-15-10/h7-9,13-14H,2-6H2,1H3/b11-10+/t7-,8-,9-/m0/s1

Standard InChI Key:  ZXVAIPPRLQQOPW-NLVBNBQKSA-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: 230.33

Molecular Weight (Monoisotopic): 230.1089

AlogP: 0.30

#Rotatable Bonds: 3

Polar Surface Area: 56.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.33

CX Basic pKa: 7.21

CX LogP: 0.70

CX LogD: 0.48

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.68

Np Likeness Score: 0.39

References

1. Mena-Barragán T, García-Moreno MI, Nanba E, Higaki K, Concia AL, Clapés P, García Fernández JM, Ortiz Mellet C..  (2016)  Inhibitor versus chaperone behaviour of d-fagomine, DAB and LAB sp(2)-iminosugar conjugates against glycosidases: A structure-activity relationship study in Gaucher fibroblasts.,  121  [PMID:26361824] [10.1016/j.ejmech.2015.08.038]

Source

Source(1):

• Scientific Literature