ID: ALA4559878

Max Phase: Preclinical

Molecular Formula: C17H15N3O4S

Molecular Weight: 357.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)Nc1ccc(-c2cncc(/C=C3\CC(=O)NC3=O)c2)cc1

Standard InChI:  InChI=1S/C17H15N3O4S/c1-25(23,24)20-15-4-2-12(3-5-15)14-7-11(9-18-10-14)6-13-8-16(21)19-17(13)22/h2-7,9-10,20H,8H2,1H3,(H,19,21,22)/b13-6+

Standard InChI Key:  PJUYTBPUBUDUFG-AWNIVKPZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 357.39

Molecular Weight (Monoisotopic): 357.0783

AlogP: 1.55

#Rotatable Bonds: 4

Polar Surface Area: 105.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.42

CX Basic pKa: 4.45

CX LogP: -0.14

CX LogD: -0.14

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -0.91

References

1. Manz TD, Sivakumaren SC, Ferguson FM, Zhang T, Yasgar A, Seo HS, Ficarro SB, Card JD, Shim H, Miduturu CV, Simeonov A, Shen M, Marto JA, Dhe-Paganon S, Hall MD, Cantley LC, Gray NS..  (2020)  Discovery and Structure-Activity Relationship Study of (Z)-5-Methylenethiazolidin-4-one Derivatives as Potent and Selective Pan-phosphatidylinositol 5-Phosphate 4-Kinase Inhibitors.,  63  (9): [PMID:32298120] [10.1021/acs.jmedchem.0c00227]

Source

Source(1):

• Scientific Literature