(Z)-3-(1-(4-Amino-2-fluorobut-2-en-1-yl)-1H-pyrrol-3-yl)-N,N-dimethylbenzenesulfonamide Hydrochloride

ID: ALA4463296

Chembl Id: CHEMBL4463296

PubChem CID: 155529596

Max Phase: Preclinical

Molecular Formula: C16H21ClFN3O2S

Molecular Weight: 337.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)S(=O)(=O)c1cccc(-c2ccn(C/C(F)=C/CN)c2)c1.Cl

Standard InChI:  InChI=1S/C16H20FN3O2S.ClH/c1-19(2)23(21,22)16-5-3-4-13(10-16)14-7-9-20(11-14)12-15(17)6-8-18;/h3-7,9-11H,8,12,18H2,1-2H3;1H/b15-6-;

Standard InChI Key:  DBKSDTZAAGBNNW-PSUINESXSA-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: 337.42

Molecular Weight (Monoisotopic): 337.1260

AlogP: 2.22

#Rotatable Bonds: 6

Polar Surface Area: 68.33

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.56

CX LogP: 1.48

CX LogD: -0.63

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -1.39

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