ID: ALA5178418

Max Phase: Preclinical

Molecular Formula: C15H12ClN5O6S2

Molecular Weight: 457.88

Representations

Canonical SMILES:  O=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)c1

Standard InChI:  InChI=1S/C15H12ClN5O6S2/c16-13-19-14(17-9-3-1-5-11(7-9)28(22,23)24)21-15(20-13)18-10-4-2-6-12(8-10)29(25,26)27/h1-8H,(H,22,23,24)(H,25,26,27)(H2,17,18,19,20,21)

Standard InChI Key:  JZQISQSLZYITJV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 457.88

Molecular Weight (Monoisotopic): 456.9918

AlogP: 2.51

#Rotatable Bonds: 6

Polar Surface Area: 171.47

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -3.20

CX Basic pKa: 0.60

CX LogP: -1.63

CX LogD: -1.39

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.96

References

1. Simone MI, Wood A, Campkin D, Kiefel MJ, Houston TA..  (2022)  Recent results from non-basic glycosidase inhibitors: How structural diversity can inform general strategies for improving inhibition potency.,  235  [PMID:35367706] [10.1016/j.ejmech.2022.114282]

Source

Source(1):

• Scientific Literature