ID: ALA3600776

Max Phase: Preclinical

Molecular Formula: C17H14N4S

Molecular Weight: 306.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2ccc(-c3cnn(Cc4ccccc4)c3)cc2s1

Standard InChI:  InChI=1S/C17H14N4S/c18-17-20-15-7-6-13(8-16(15)22-17)14-9-19-21(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,20)

Standard InChI Key:  BYTQGWNNPKNUGP-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: 306.39

Molecular Weight (Monoisotopic): 306.0939

AlogP: 3.79

#Rotatable Bonds: 3

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: 3.77

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -2.03

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