ID: ALA2177159

Max Phase: Preclinical

Molecular Formula: C19H20N6O4S

Molecular Weight: 428.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1

Standard InChI:  InChI=1S/C19H20N6O4S/c1-29-10-9-23-30(27,28)15-6-4-13(5-7-15)16-12-22-18(20)17(25-16)19(26)24-14-3-2-8-21-11-14/h2-8,11-12,23H,9-10H2,1H3,(H2,20,22)(H,24,26)

Standard InChI Key:  OMGQIHJJEYTELG-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: 428.47

Molecular Weight (Monoisotopic): 428.1267

AlogP: 1.30

#Rotatable Bonds: 8

Polar Surface Area: 149.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.01

CX Basic pKa: 4.36

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.74

References

1. Berg S, Bergh M, Hellberg S, Högdin K, Lo-Alfredsson Y, Söderman P, von Berg S, Weigelt T, Ormö M, Xue Y, Tucker J, Neelissen J, Jerning E, Nilsson Y, Bhat R..  (2012)  Discovery of novel potent and highly selective glycogen synthase kinase-3β (GSK3β) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines.,  55  (21): [PMID:22489897] [10.1021/jm201724m]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data