ID: ALA4436057

Max Phase: Preclinical

Molecular Formula: C16H15N5O3S2

Molecular Weight: 389.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)Nc1ccc(-c2cnc(N)c(/C=C3\SC(=N)NC3=O)c2)cc1

Standard InChI:  InChI=1S/C16H15N5O3S2/c1-26(23,24)21-12-4-2-9(3-5-12)11-6-10(14(17)19-8-11)7-13-15(22)20-16(18)25-13/h2-8,21H,1H3,(H2,17,19)(H2,18,20,22)/b13-7-

Standard InChI Key:  BUISTUZYCBVUDY-QPEQYQDCSA-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: 389.46

Molecular Weight (Monoisotopic): 389.0616

AlogP: 1.84

#Rotatable Bonds: 4

Polar Surface Area: 138.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.70

CX Basic pKa: 6.06

CX LogP: 0.43

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.35

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