2-(butylsulfonamido)-N-(1-(6-methoxypyridin-3-yl)propyl)benzamide

ID: ALA4592278

Chembl Id: CHEMBL4592278

Cas Number: 474450-36-7

PubChem CID: 58892059

Max Phase: Preclinical

Molecular Formula: C20H27N3O4S

Molecular Weight: 405.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1ccc(OC)nc1

Standard InChI:  InChI=1S/C20H27N3O4S/c1-4-6-13-28(25,26)23-18-10-8-7-9-16(18)20(24)22-17(5-2)15-11-12-19(27-3)21-14-15/h7-12,14,17,23H,4-6,13H2,1-3H3,(H,22,24)

Standard InChI Key:  BFQMQSIBOHOPCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4592278

   2-[(Butane-1-sulfonyl)amino]-N-[1-(6-methoxypyridin-3-yl)propyl]benzamide

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: 405.52

Molecular Weight (Monoisotopic): 405.1722

AlogP: 3.51

#Rotatable Bonds: 10

Polar Surface Area: 97.39

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.34

CX Basic pKa: 2.60

CX LogP: 2.78

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.80

References

1. Bedoya M, Rinné S, Kiper AK, Decher N, González W, Ramírez D..  (2019)  TASK Channels Pharmacology: New Challenges in Drug Design.,  62  (22): [PMID:31260312] [10.1021/acs.jmedchem.9b00248]

Source

Source(1):

• Scientific Literature