ID: ALA2204791

Max Phase: Preclinical

Molecular Formula: C13H17N3O2S

Molecular Weight: 279.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1nc(C)c(-c2cnc(C(C)(C)C)o2)s1

Standard InChI:  InChI=1S/C13H17N3O2S/c1-7-10(19-12(15-7)16-8(2)17)9-6-14-11(18-9)13(3,4)5/h6H,1-5H3,(H,15,16,17)

Standard InChI Key:  YPRWSTYMGINCCO-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: 279.37

Molecular Weight (Monoisotopic): 279.1041

AlogP: 3.36

#Rotatable Bonds: 2

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.96

CX Basic pKa: 0.59

CX LogP: 2.11

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.91

Np Likeness Score: -1.59

References

1. Oka Y, Yabuuchi T, Fujii Y, Ohtake H, Wakahara S, Matsumoto K, Endo M, Tamura Y, Sekiguchi Y..  (2012)  Discovery and optimization of a series of 2-aminothiazole-oxazoles as potent phosphoinositide 3-kinase γ inhibitors.,  22  (24): [PMID:23122859] [10.1016/j.bmcl.2012.10.028]

2. Oka Y, Yabuuchi T, Oi T, Kuroda S, Fujii Y, Ohtake H, Inoue T, Wakahara S, Kimura K, Fujita K, Endo M, Taguchi K, Sekiguchi Y..  (2013)  Discovery of N-{5-[3-(3-hydroxypiperidin-1-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl}acetamide (TASP0415914) as an orally potent phosphoinositide 3-kinase γ inhibitor for the treatment of inflammatory diseases.,  21  (24): [PMID:24262886] [10.1016/j.bmc.2013.10.042]

Source

Source(1):

• Scientific Literature