ID: ALA4457578

Max Phase: Preclinical

Molecular Formula: C22H25ClFN3O4S

Molecular Weight: 445.52

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN.Cl

Standard InChI:  InChI=1S/C22H24FN3O4S.ClH/c1-14-21(15-5-4-6-18(11-15)31(29,30)25(2)3)19-12-16(22(27)28)7-8-20(19)26(14)13-17(23)9-10-24;/h4-9,11-12H,10,13,24H2,1-3H3,(H,27,28);1H/b17-9-;

Standard InChI Key:  PWSRWJMEGVKWES-WPTDRQDKSA-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: 445.52

Molecular Weight (Monoisotopic): 445.1472

AlogP: 3.38

#Rotatable Bonds: 7

Polar Surface Area: 105.63

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.63

CX Basic pKa: 9.56

CX LogP: 0.10

CX LogD: 0.09

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.08

References

1. Findlay AD, Foot JS, Buson A, Deodhar M, Jarnicki AG, Hansbro PM, Liu G, Schilter H, Turner CI, Zhou W, Jarolimek W..  (2019)  Identification and Optimization of Mechanism-Based Fluoroallylamine Inhibitors of Lysyl Oxidase-like 2/3.,  62  (21): [PMID:31580073] [10.1021/acs.jmedchem.9b01283]

Source

Source(1):

• Scientific Literature