ID: ALA4540008

Max Phase: Preclinical

Molecular Formula: C16H13N3O5S

Molecular Weight: 359.36

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C16H13N3O5S/c1-25(22,23)19-13-4-2-11(3-5-13)12-6-10(8-17-9-12)7-14-15(20)18-16(21)24-14/h2-9,19H,1H3,(H,18,20,21)/b14-7-

Standard InChI Key:  WUVIMTDBONSKKB-AUWJEWJLSA-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: 359.36

Molecular Weight (Monoisotopic): 359.0576

AlogP: 1.73

#Rotatable Bonds: 4

Polar Surface Area: 114.46

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.14

CX Basic pKa: 4.29

CX LogP: 0.11

CX LogD: -1.00

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -1.01

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