ID: ALA4459957

Max Phase: Preclinical

Molecular Formula: C20H15N3O2S

Molecular Weight: 361.43

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2cncc(/C=C3\SC(=N)NC3=O)c2)c2ccccc12

Standard InChI:  InChI=1S/C20H15N3O2S/c1-25-17-7-6-14(15-4-2-3-5-16(15)17)13-8-12(10-22-11-13)9-18-19(24)23-20(21)26-18/h2-11H,1H3,(H2,21,23,24)/b18-9-

Standard InChI Key:  BPUXFIWTVVLVDM-NVMNQCDNSA-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: 361.43

Molecular Weight (Monoisotopic): 361.0885

AlogP: 4.05

#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: 4.33

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -0.92

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