ID: ALA4550042

Max Phase: Preclinical

Molecular Formula: C17H16N2O4S3

Molecular Weight: 408.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2csc(CN)n2)c1

Standard InChI:  InChI=1S/C17H16N2O4S3/c1-25(20,21)14-7-13(12-5-3-2-4-6-12)8-15(9-14)26(22,23)17-11-24-16(10-18)19-17/h2-9,11H,10,18H2,1H3

Standard InChI Key:  YRNHZYVCKQWWIV-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: 408.53

Molecular Weight (Monoisotopic): 408.0272

AlogP: 2.51

#Rotatable Bonds: 5

Polar Surface Area: 107.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.50

CX LogP: 1.87

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -1.20

References

1. Smithen DA, Leung LMH, Challinor M, Lawrence R, Tang H, Niculescu-Duvaz D, Pearce SP, Mcleary R, Lopes F, Aljarah M, Brown M, Johnson L, Thomson G, Marais R, Springer C..  (2020)  2-Aminomethylene-5-sulfonylthiazole Inhibitors of Lysyl Oxidase (LOX) and LOXL2 Show Significant Efficacy in Delaying Tumor Growth.,  63  (5): [PMID:31430136] [10.1021/acs.jmedchem.9b01112]

Source

Source(1):

• Scientific Literature