N-(2-ethyl-6-methyl-phenyl)-4-(pyrrolidine-1-carbonyl)pyridine-3-sulfonamide

ID: ALA4647070

Chembl Id: CHEMBL4647070

PubChem CID: 121380360

Max Phase: Preclinical

Molecular Formula: C19H23N3O3S

Molecular Weight: 373.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cccc(C)c1NS(=O)(=O)c1cnccc1C(=O)N1CCCC1

Standard InChI:  InChI=1S/C19H23N3O3S/c1-3-15-8-6-7-14(2)18(15)21-26(24,25)17-13-20-10-9-16(17)19(23)22-11-4-5-12-22/h6-10,13,21H,3-5,11-12H2,1-2H3

Standard InChI Key:  YSBOGUDMGHWHLY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4647070

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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: 373.48

Molecular Weight (Monoisotopic): 373.1460

AlogP: 2.99

#Rotatable Bonds: 5

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.55

CX Basic pKa: ┄

CX LogP: 2.42

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.87

Np Likeness Score: -1.77

References

1. Brown DG, Shorter J, Wobst HJ..  (2020)  Emerging small-molecule therapeutic approaches for amyotrophic lateral sclerosis and frontotemporal dementia.,  30  (4): [PMID:31926785] [10.1016/j.bmcl.2019.126942]

Source

Source(1):

• Scientific Literature