ID: ALA4573568

Max Phase: Preclinical

Molecular Formula: C20H19N3O4S

Molecular Weight: 397.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1cccc(Oc2cncc(-c3ccc(NS(C)(=O)=O)cc3)c2)c1

Standard InChI:  InChI=1S/C20H19N3O4S/c1-14(24)22-18-4-3-5-19(11-18)27-20-10-16(12-21-13-20)15-6-8-17(9-7-15)23-28(2,25)26/h3-13,23H,1-2H3,(H,22,24)

Standard InChI Key:  PUYRDZFEFLWIMV-UHFFFAOYSA-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: 397.46

Molecular Weight (Monoisotopic): 397.1096

AlogP: 3.87

#Rotatable Bonds: 6

Polar Surface Area: 97.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.58

CX Basic pKa: 4.25

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.51

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