ID: ALA4567681

Max Phase: Preclinical

Molecular Formula: C20H19N3O3S

Molecular Weight: 381.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1cccc(-c2cncc(-c3ccc(NS(C)(=O)=O)cc3)c2)c1

Standard InChI:  InChI=1S/C20H19N3O3S/c1-14(24)22-20-5-3-4-16(11-20)18-10-17(12-21-13-18)15-6-8-19(9-7-15)23-27(2,25)26/h3-13,23H,1-2H3,(H,22,24)

Standard InChI Key:  BEUIXJCNKIYAAU-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: 381.46

Molecular Weight (Monoisotopic): 381.1147

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.61

CX Basic pKa: 4.35

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.43

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