ID: ALA1254432

Max Phase: Preclinical

Molecular Formula: C15H19N3O6

Molecular Weight: 337.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H]1/C(=N/OC(=O)Nc2ccccc2)CO[C@H](CO)[C@H]1O

Standard InChI:  InChI=1S/C15H19N3O6/c1-9(20)16-13-11(8-23-12(7-19)14(13)21)18-24-15(22)17-10-5-3-2-4-6-10/h2-6,12-14,19,21H,7-8H2,1H3,(H,16,20)(H,17,22)/b18-11+/t12-,13-,14-/m1/s1

Standard InChI Key:  VHTUMLBGDFVYMU-YGUJZHIJSA-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: 337.33

Molecular Weight (Monoisotopic): 337.1274

AlogP: -0.15

#Rotatable Bonds: 4

Polar Surface Area: 129.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.06

CX Basic pKa:

CX LogP: -0.33

CX LogD: -0.33

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: 0.06

References

1. Kim EJ, Love DC, Darout E, Abdo M, Rempel B, Withers SG, Rablen PR, Hanover JA, Knapp S..  (2010)  OGA inhibition by GlcNAc-selenazoline.,  18  (19): [PMID:20822912] [10.1016/j.bmc.2010.08.010]

Source

Source(1):

• Scientific Literature