ID: ALA1379586

Max Phase: Preclinical

Molecular Formula: C17H21N3O2S

Molecular Weight: 331.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1

Standard InChI:  InChI=1S/C17H21N3O2S/c1-22-17(21)19-16-18-11-15(23-16)12-20-9-7-14(8-10-20)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,18,19,21)

Standard InChI Key:  XSSWBZATTHQFFN-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: 331.44

Molecular Weight (Monoisotopic): 331.1354

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.12

CX Basic pKa: 7.83

CX LogP: 3.52

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -1.72

References

1. PubChem BioAssay data set, 

2. Abdel-Magid AF..  (2014)  Inhibition of O-GlcNAcase (OGA): A Potential Therapeutic Target to Treat Alzheimer's Disease.,  5  (12): [PMID:25516783] [10.1021/ml500450c]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays