ID: ALA4564074

Max Phase: Preclinical

Molecular Formula: C18H18N2O2S2

Molecular Weight: 358.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1

Standard InChI:  InChI=1S/C18H18N2O2S2/c1-2-13-8-15(14-6-4-3-5-7-14)10-16(9-13)24(21,22)18-12-20-17(11-19)23-18/h3-10,12H,2,11,19H2,1H3

Standard InChI Key:  MRABWNRNUTUZGB-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: 358.49

Molecular Weight (Monoisotopic): 358.0810

AlogP: 3.66

#Rotatable Bonds: 5

Polar Surface Area: 73.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.75

CX LogP: 3.56

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -1.17

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