ID: ALA3600772

Max Phase: Preclinical

Molecular Formula: C13H14N4S

Molecular Weight: 258.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCn1cc(-c2ccc3nc(N)sc3c2)cn1

Standard InChI:  InChI=1S/C13H14N4S/c1-2-5-17-8-10(7-15-17)9-3-4-11-12(6-9)18-13(14)16-11/h3-4,6-8H,2,5H2,1H3,(H2,14,16)

Standard InChI Key:  RLGMWPYMTNPSRN-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: 258.35

Molecular Weight (Monoisotopic): 258.0939

AlogP: 3.15

#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: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -2.27

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