ID: ALA3600778

Max Phase: Preclinical

Molecular Formula: C14H13N3OS

Molecular Weight: 271.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1ccc(-c2ccc3nc(N)sc3c2)cc1=O

Standard InChI:  InChI=1S/C14H13N3OS/c1-2-17-6-5-10(8-13(17)18)9-3-4-11-12(7-9)19-14(15)16-11/h3-8H,2H2,1H3,(H2,15,16)

Standard InChI Key:  QIVYBELVULYGBM-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: 271.35

Molecular Weight (Monoisotopic): 271.0779

AlogP: 2.73

#Rotatable Bonds: 2

Polar Surface Area: 60.91

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: 4.42

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.55

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