ID: ALA4443959

Max Phase: Preclinical

Molecular Formula: C16H10F3N3O2S

Molecular Weight: 365.34

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C1NC(=O)/C(=C/c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)S1

Standard InChI:  InChI=1S/C16H10F3N3O2S/c17-16(18,19)24-12-3-1-10(2-4-12)11-5-9(7-21-8-11)6-13-14(23)22-15(20)25-13/h1-8H,(H2,20,22,23)/b13-6-

Standard InChI Key:  JVAKUCDDWXWGQY-MLPAPPSSSA-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: 365.34

Molecular Weight (Monoisotopic): 365.0446

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 75.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.86

CX Basic pKa: 4.37

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.81

Np Likeness Score: -1.41

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