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

ID: ALA4527340

Chembl Id: CHEMBL4527340

PubChem CID: 130302637

Max Phase: Preclinical

Molecular Formula: C21H25ClFN3O2S

Molecular Weight: 401.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN.Cl

Standard InChI:  InChI=1S/C21H24FN3O2S.ClH/c1-15-21(16-8-10-18(11-9-16)28(26,27)24(2)3)19-6-4-5-7-20(19)25(15)14-17(22)12-13-23;/h4-12H,13-14,23H2,1-3H3;1H/b17-12-;

Standard InChI Key:  UBZWFFNFNFKOPA-HBPAQXCTSA-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: 401.51

Molecular Weight (Monoisotopic): 401.1573

AlogP: 3.68

#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: 2.70

CX LogD: 0.59

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.08

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