ID: ALA3600780

Max Phase: Preclinical

Molecular Formula: C15H15N3O3S

Molecular Weight: 317.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCOn1ccc(-c2ccc3nc(N)sc3c2)cc1=O

Standard InChI:  InChI=1S/C15H15N3O3S/c1-20-6-7-21-18-5-4-11(9-14(18)19)10-2-3-12-13(8-10)22-15(16)17-12/h2-5,8-9H,6-7H2,1H3,(H2,16,17)

Standard InChI Key:  NGFSDGZRDDWBJG-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: 317.37

Molecular Weight (Monoisotopic): 317.0834

AlogP: 1.78

#Rotatable Bonds: 5

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.42

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.16

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