ID: ALA4455633

Max Phase: Preclinical

Molecular Formula: C20H17N3O2S

Molecular Weight: 363.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)Nc1ccc(-c2cncc(-c3cccc4[nH]ccc34)c2)cc1

Standard InChI:  InChI=1S/C20H17N3O2S/c1-26(24,25)23-17-7-5-14(6-8-17)15-11-16(13-21-12-15)18-3-2-4-20-19(18)9-10-22-20/h2-13,22-23H,1H3

Standard InChI Key:  KKMZWHRTQLNOCF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 363.44

Molecular Weight (Monoisotopic): 363.1041

AlogP: 4.27

#Rotatable Bonds: 4

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.61

CX Basic pKa: 4.30

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -1.01

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]

2. Boffey HK, Rooney TPC, Willems HMG, Edwards S, Green C, Howard T, Ogg D, Romero T, Scott DE, Winpenny D, Duce J, Skidmore J, Clarke JH, Andrews SP..  (2022)  Development of Selective Phosphatidylinositol 5-Phosphate 4-Kinase γ Inhibitors with a Non-ATP-competitive, Allosteric Binding Mode.,  65  (4.0): [PMID:35148092] [10.1021/acs.jmedchem.1c01819]

Source

Source(1):

• Scientific Literature