ID: ALA4457897

Max Phase: Preclinical

Molecular Formula: C15H16N4O4S3

Molecular Weight: 412.52

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1

Standard InChI:  InChI=1S/C15H16N4O4S3/c1-19-9-11(7-18-19)10-3-12(25(2,20)21)5-13(4-10)26(22,23)15-8-17-14(6-16)24-15/h3-5,7-9H,6,16H2,1-2H3

Standard InChI Key:  AFJUDDQTSKTAGP-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: 412.52

Molecular Weight (Monoisotopic): 412.0334

AlogP: 1.24

#Rotatable Bonds: 5

Polar Surface Area: 125.01

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.35

CX LogP: -0.13

CX LogD: -0.17

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.85

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