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

ID: ALA4446904

Chembl Id: CHEMBL4446904

PubChem CID: 130302665

Max Phase: Preclinical

Molecular Formula: C22H25ClFN7O2S

Molecular Weight: 469.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(-c3nnn[nH]3)ccc2n1C/C(F)=C/CN.Cl

Standard InChI:  InChI=1S/C22H24FN7O2S.ClH/c1-14-21(15-5-4-6-18(11-15)33(31,32)29(2)3)19-12-16(22-25-27-28-26-22)7-8-20(19)30(14)13-17(23)9-10-24;/h4-9,11-12H,10,13,24H2,1-3H3,(H,25,26,27,28);1H/b17-9-;

Standard InChI Key:  RFHATPFYDXEBMU-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

Calculated Properties

Molecular Weight: 469.55

Molecular Weight (Monoisotopic): 469.1696

AlogP: 2.86

#Rotatable Bonds: 7

Polar Surface Area: 122.79

Molecular Species: ZWITTERION

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: 9.56

CX LogP: 0.44

CX LogD: 0.44

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.61

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