ID: ALA3600774

Max Phase: Preclinical

Molecular Formula: C13H12N4S

Molecular Weight: 256.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2ccc(-c3cnn(C4CC4)c3)cc2s1

Standard InChI:  InChI=1S/C13H12N4S/c14-13-16-11-4-1-8(5-12(11)18-13)9-6-15-17(7-9)10-2-3-10/h1,4-7,10H,2-3H2,(H2,14,16)

Standard InChI Key:  LQRDKLHMFKXYHC-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: 256.33

Molecular Weight (Monoisotopic): 256.0783

AlogP: 3.08

#Rotatable Bonds: 2

Polar Surface Area: 56.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.33

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.80

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]

Source

Source(1):

• Scientific Literature