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

ID: ALA4446643

Chembl Id: CHEMBL4446643

PubChem CID: 137459832

Max Phase: Preclinical

Molecular Formula: C22H27ClFN3O3S

Molecular Weight: 431.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN.Cl

Standard InChI:  InChI=1S/C22H26FN3O3S.ClH/c1-15-22(16-6-5-7-19(12-16)30(27,28)25(2)3)20-13-18(29-4)8-9-21(20)26(15)14-17(23)10-11-24;/h5-10,12-13H,11,14,24H2,1-4H3;1H/b17-10-;

Standard InChI Key:  CQLWXGXVWHPHPU-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: 431.53

Molecular Weight (Monoisotopic): 431.1679

AlogP: 3.69

#Rotatable Bonds: 7

Polar Surface Area: 77.56

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.56

CX LogP: 2.54

CX LogD: 0.43

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.17

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