ID: ALA4436648

Max Phase: Preclinical

Molecular Formula: C16H14N4O3S2

Molecular Weight: 374.45

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C16H14N4O3S2/c1-25(22,23)20-13-4-2-11(3-5-13)12-6-10(8-18-9-12)7-14-15(21)19-16(17)24-14/h2-9,20H,1H3,(H2,17,19,21)/b14-7-

Standard InChI Key:  AGHDPPGOJJYURV-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: 374.45

Molecular Weight (Monoisotopic): 374.0507

AlogP: 2.26

#Rotatable Bonds: 4

Polar Surface Area: 112.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.59

CX Basic pKa: 4.39

CX LogP: 0.67

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -1.65

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