ID: ALA4434955

Max Phase: Preclinical

Molecular Formula: C19H20ClNO4S3

Molecular Weight: 421.57

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl

Standard InChI:  InChI=1S/C19H19NO4S3.ClH/c1-13-3-5-14(6-4-13)17-11-16(8-9-18(17)26(2,21)22)27(23,24)19-10-7-15(12-20)25-19;/h3-11H,12,20H2,1-2H3;1H

Standard InChI Key:  OCNDXTPNHVAWBA-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: 421.57

Molecular Weight (Monoisotopic): 421.0476

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 94.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.69

CX LogP: 3.13

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.45

References

1. Leung L, Niculescu-Duvaz D, Smithen D, Lopes F, Callens C, McLeary R, Saturno G, Davies L, Aljarah M, Brown M, Johnson L, Zambon A, Chambers T, Ménard D, Bayliss N, Knight R, Fish L, Lawrence R, Challinor M, Tang H, Marais R, Springer C..  (2019)  Anti-metastatic Inhibitors of Lysyl Oxidase (LOX): Design and Structure-Activity Relationships.,  62  (12): [PMID:31070916] [10.1021/acs.jmedchem.9b00335]

2.  (2017)  Methylamine derivatives as lysysl oxidase inhibitors for the treatment of cancer, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data