ID: ALA4527801

Max Phase: Preclinical

Molecular Formula: C17H14N4O2S

Molecular Weight: 338.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1cccc(-c2cncc(/C=C3\SC(=N)NC3=O)c2)c1

Standard InChI:  InChI=1S/C17H14N4O2S/c1-10(22)20-14-4-2-3-12(7-14)13-5-11(8-19-9-13)6-15-16(23)21-17(18)24-15/h2-9H,1H3,(H,20,22)(H2,18,21,23)/b15-6-

Standard InChI Key:  IOVDIWPOZDYYSY-UUASQNMZSA-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: 338.39

Molecular Weight (Monoisotopic): 338.0837

AlogP: 2.85

#Rotatable Bonds: 3

Polar Surface Area: 94.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.86

CX Basic pKa: 4.35

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.70

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