Isobutyl (N-(5-(5-Fluoro-1H-indol-2-yl)-2-methoxyphenyl)sulfamoyl)carbamate

ID: ALA5090671

Chembl Id: CHEMBL5090671

PubChem CID: 166634370

Max Phase: Preclinical

Molecular Formula: C20H22FN3O5S

Molecular Weight: 435.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1NS(=O)(=O)NC(=O)OCC(C)C

Standard InChI:  InChI=1S/C20H22FN3O5S/c1-12(2)11-29-20(25)24-30(26,27)23-18-9-13(4-7-19(18)28-3)17-10-14-8-15(21)5-6-16(14)22-17/h4-10,12,22-23H,11H2,1-3H3,(H,24,25)

Standard InChI Key:  ARUYGOIPZUSFBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5090671

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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: 435.48

Molecular Weight (Monoisotopic): 435.1264

AlogP: 4.02

#Rotatable Bonds: 7

Polar Surface Area: 109.52

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.74

CX Basic pKa:

CX LogP: 3.39

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.17

References

1. Golovanov A, Zhuravlev A, Cruz A, Aksenov V, Shafiullina R, Kakularam KR, Lluch JM, Kuhn H, González-Lafont À, Ivanov I..  (2022)  N-Substituted 5-(1H-Indol-2-yl)-2-methoxyanilines Are Allosteric Inhibitors of the Linoleate Oxygenase Activity of Selected Mammalian ALOX15 Orthologs: Mechanism of Action.,  65  (3.0): [PMID:35073698] [10.1021/acs.jmedchem.1c01563]

Source

Source(1):

• Scientific Literature