ID: ALA3770764

Max Phase: Preclinical

Molecular Formula: C8H17NO4

Molecular Weight: 191.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO

Standard InChI:  InChI=1S/C8H17NO4/c10-2-1-6-5(4-11)8(13)7(12)3-9-6/h5-13H,1-4H2/t5-,6+,7+,8-/m0/s1

Standard InChI Key:  YGWQBHDZBOWCEC-OSMVPFSASA-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: 191.23

Molecular Weight (Monoisotopic): 191.1158

AlogP: -2.33

#Rotatable Bonds: 3

Polar Surface Area: 92.95

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.51

CX Basic pKa: 8.59

CX LogP: -2.83

CX LogD: -4.05

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.34

Np Likeness Score: 2.33

References

1. Thonhofer M, Weber P, Santana AG, Fischer R, Pabst BM, Paschke E, Schalli M, Stütz AE, Tschernutter M, Windischhofer W, Withers SG..  (2016)  Synthesis of C-5a-chain extended derivatives of 4-epi-isofagomine: Powerful β-galactosidase inhibitors and low concentration activators of GM1-gangliosidosis-related human lysosomal β-galactosidase.,  26  (5): [PMID:26838810] [10.1016/j.bmcl.2016.01.059]

Source

Source(1):

• Scientific Literature