ID: ALA2089106

Max Phase: Preclinical

Molecular Formula: C19H19F3N4O2S

Molecular Weight: 424.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Cn2c(C)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F

Standard InChI:  InChI=1S/C19H19F3N4O2S/c1-11-13(4-3-5-14(11)19(20,21)22)10-26-12(2)23-17(27)15-16(26)24-18(29-15)25-6-8-28-9-7-25/h3-5H,6-10H2,1-2H3

Standard InChI Key:  REVHYTKYLAMCJQ-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: 424.45

Molecular Weight (Monoisotopic): 424.1181

AlogP: 3.37

#Rotatable Bonds: 3

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.84

References

1. Lin H, Schulz MJ, Xie R, Zeng J, Luengo JI, Squire MD, Tedesco R, Qu J, Erhard K, Mack JF, Raha K, Plant R, Rominger CM, Ariazi JL, Sherk CS, Schaber MD, McSurdy-Freed J, Spengler MD, Davis CB, Hardwicke MA, Rivero RA..  (2012)  Rational Design, Synthesis, and SAR of a Novel Thiazolopyrimidinone Series of Selective PI3K-beta Inhibitors.,  3  (7): [PMID:24900504] [10.1021/ml300045b]

2. Yu H, Moore ML, Erhard K, Hardwicke MA, Lin H, Luengo JI, McSurdy-Freed J, Plant R, Qu J, Raha K, Rominger CM, Schaber MD, Spengler MD, Rivero RA..  (2013)  [3a,4]-Dihydropyrazolo[1,5a]pyrimidines: Novel, Potent, and Selective Phosphatidylinositol-3-kinase β Inhibitors.,  4  (2): [PMID:24900655] [10.1021/ml300330m]

3.  (2020)  Methods for treating centronuclear myopathy, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data