Standard InChI: InChI=1S/C22H25N3O2S/c26-21-12-18(5-8-25(21)14-16-1-2-16)17-3-4-19-20(11-17)28-22(24-19)23-13-15-6-9-27-10-7-15/h3-5,8,11-12,15-16H,1-2,6-7,9-10,13-14H2,(H,23,24)
Serine/threonine-protein kinase PAK 2 1925 Activities
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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
Drug Indications
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Properties
Molecular Weight: 395.53
Molecular Weight (Monoisotopic): 395.1667
AlogP: 4.37
#Rotatable Bonds: 6
Polar Surface Area: 56.15
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 3.30
CX LogP: 3.26
CX LogD: 3.26
Aromatic Rings: 3
Heavy Atoms: 28
QED Weighted: 0.67
Np Likeness Score: -1.48
References
1.Raubo P, Andrews DM, McKelvie JC, Robb GR, Smith JM, Swarbrick ME, Waring MJ.. (2015) Discovery of potent, selective small molecule inhibitors of α-subtype of type III phosphatidylinositol-4-kinase (PI4KIIIα)., 25 (16):[PMID:26087940][10.1016/j.bmcl.2015.05.093]
