ID: ALA2204794

Max Phase: Preclinical

Molecular Formula: C14H18N4O3S

Molecular Weight: 322.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1nc(C)c(-c2cnc(N3CCCC(O)C3)o2)s1

Standard InChI:  InChI=1S/C14H18N4O3S/c1-8-12(22-13(16-8)17-9(2)19)11-6-15-14(21-11)18-5-3-4-10(20)7-18/h6,10,20H,3-5,7H2,1-2H3,(H,16,17,19)

Standard InChI Key:  HDVSIMMLUNLLCM-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: 322.39

Molecular Weight (Monoisotopic): 322.1100

AlogP: 2.03

#Rotatable Bonds: 3

Polar Surface Area: 91.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.96

CX Basic pKa: 0.25

CX LogP: 0.76

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.90

Np Likeness Score: -1.33

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]

Source

Source(1):

• Scientific Literature