(Z)-3-(1-(4-Amino-2-fluorobut-2-en-1-yl)-2-methyl-5-(methylsulfonamido)-1H-indol-3-yl)-N,N-dimethylbenzenesulfonamide Hydrochloride

ID: ALA4458907

Chembl Id: CHEMBL4458907

PubChem CID: 130302696

Max Phase: Preclinical

Molecular Formula: C22H28ClFN4O4S2

Molecular Weight: 494.61

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H27FN4O4S2.ClH/c1-15-22(16-6-5-7-19(12-16)33(30,31)26(2)3)20-13-18(25-32(4,28)29)8-9-21(20)27(15)14-17(23)10-11-24;/h5-10,12-13,25H,11,14,24H2,1-4H3;1H/b17-10-;

Standard InChI Key:  BZXVUKYQWCJPEG-HVHKRRFMSA-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

Calculated Properties

Molecular Weight: 494.61

Molecular Weight (Monoisotopic): 494.1458

AlogP: 3.05

#Rotatable Bonds: 8

Polar Surface Area: 114.50

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.14

CX Basic pKa: 9.77

CX LogP: 0.35

CX LogD: -0.97

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.50

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