ID: ALA4538609

Max Phase: Preclinical

Molecular Formula: C17H16N4OS

Molecular Weight: 324.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1ccc(-c2cncc(/C=C3\SC(=N)NC3=O)c2)cc1

Standard InChI:  InChI=1S/C17H16N4OS/c1-21(2)14-5-3-12(4-6-14)13-7-11(9-19-10-13)8-15-16(22)20-17(18)23-15/h3-10H,1-2H3,(H2,18,20,22)/b15-8-

Standard InChI Key:  MFZLMACKJGFEJM-NVNXTCNLSA-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: 324.41

Molecular Weight (Monoisotopic): 324.1045

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 69.08

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: 4.83

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.48

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