(Z)-1-(4-Amino-2-fluorobut-2-en-1-yl)-3-(3-(N,N-dimethylsulfamoyl)phenyl)-N,N,2-trimethyl-1H-indole-5-carboxamide Hydrochloride

ID: ALA4582216

Chembl Id: CHEMBL4582216

PubChem CID: 130302611

Max Phase: Preclinical

Molecular Formula: C24H30ClFN4O3S

Molecular Weight: 472.59

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H29FN4O3S.ClH/c1-16-23(17-7-6-8-20(13-17)33(31,32)28(4)5)21-14-18(24(30)27(2)3)9-10-22(21)29(16)15-19(25)11-12-26;/h6-11,13-14H,12,15,26H2,1-5H3;1H/b19-11-;

Standard InChI Key:  KFXFAGIQHDFNHY-XHFAFUTOSA-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: 472.59

Molecular Weight (Monoisotopic): 472.1944

AlogP: 3.38

#Rotatable Bonds: 7

Polar Surface Area: 88.64

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.56

CX LogP: 2.00

CX LogD: -0.11

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.42

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