ID: ALA4463882

Max Phase: Preclinical

Molecular Formula: C16H18N4O2S2

Molecular Weight: 362.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2csc(CN)n2)c1

Standard InChI:  InChI=1S/C16H18N4O2S2/c1-3-11-4-12(13-8-18-20(2)9-13)6-14(5-11)24(21,22)16-10-23-15(7-17)19-16/h4-6,8-10H,3,7,17H2,1-2H3

Standard InChI Key:  NLRNJSOGPZGEHF-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: 362.48

Molecular Weight (Monoisotopic): 362.0871

AlogP: 2.40

#Rotatable Bonds: 5

Polar Surface Area: 90.87

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: 6.90

CX LogP: 2.41

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.75

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