ID: ALA3600782

Max Phase: Preclinical

Molecular Formula: C23H27N3O2S

Molecular Weight: 409.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1)C1CCOCC1

Standard InChI:  InChI=1S/C23H27N3O2S/c1-15(17-7-10-28-11-8-17)24-23-25-20-5-4-18(12-21(20)29-23)19-6-9-26(22(27)13-19)14-16-2-3-16/h4-6,9,12-13,15-17H,2-3,7-8,10-11,14H2,1H3,(H,24,25)/t15-/m1/s1

Standard InChI Key:  WTFBXXYMHMHBJI-OAHLLOKOSA-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: 409.56

Molecular Weight (Monoisotopic): 409.1824

AlogP: 4.76

#Rotatable Bonds: 6

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.29

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.36

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