ID: ALA4449110

Max Phase: Preclinical

Molecular Formula: C20H20N4O3S

Molecular Weight: 396.47

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)Nc1ccc(-c2cncc(-c3ccc(NS(C)(=O)=O)cc3)c2)cc1

Standard InChI:  InChI=1S/C20H20N4O3S/c1-21-20(25)23-18-7-3-14(4-8-18)16-11-17(13-22-12-16)15-5-9-19(10-6-15)24-28(2,26)27/h3-13,24H,1-2H3,(H2,21,23,25)

Standard InChI Key:  IPBMKGBUWZJLJI-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: 396.47

Molecular Weight (Monoisotopic): 396.1256

AlogP: 3.54

#Rotatable Bonds: 5

Polar Surface Area: 100.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.61

CX Basic pKa: 4.37

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.33

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