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

ID: ALA4550754

Chembl Id: CHEMBL4550754

PubChem CID: 130302575

Max Phase: Preclinical

Molecular Formula: C21H25ClFN3O3S

Molecular Weight: 417.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H24FN3O3S.ClH/c1-14-21(15-5-4-6-18(11-15)29(27,28)24(2)3)19-12-17(26)7-8-20(19)25(14)13-16(22)9-10-23;/h4-9,11-12,26H,10,13,23H2,1-3H3;1H/b16-9-;

Standard InChI Key:  DBHLEHOCDCHSQX-LFMIJCLESA-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: 417.51

Molecular Weight (Monoisotopic): 417.1522

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 88.56

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.25

CX Basic pKa: 9.85

CX LogP: 1.72

CX LogD: 0.33

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -0.93

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