ID: ALA4456203

Max Phase: Preclinical

Molecular Formula: C20H17N3O2S

Molecular Weight: 363.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)Nc1ccc(-c2cncc(-c3ccc4[nH]ccc4c3)c2)cc1

Standard InChI:  InChI=1S/C20H17N3O2S/c1-26(24,25)23-19-5-2-14(3-6-19)17-11-18(13-21-12-17)15-4-7-20-16(10-15)8-9-22-20/h2-13,22-23H,1H3

Standard InChI Key:  LVEUYCROGSLRHA-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: 363.44

Molecular Weight (Monoisotopic): 363.1041

AlogP: 4.27

#Rotatable Bonds: 4

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.61

CX Basic pKa: 4.35

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -1.06

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