3-(butylamino)-4-phenoxy-N-(pyridin-4-yl)-5-sulfamoylbenzamide

ID: ALA5280895

Chembl Id: CHEMBL5280895

Max Phase: Preclinical

Molecular Formula: C22H24N4O4S

Molecular Weight: 440.53

Names and Identifiers

Canonical SMILES:  CCCCNc1cc(C(=O)Nc2ccncc2)cc(S(N)(=O)=O)c1Oc1ccccc1

Standard InChI:  InChI=1S/C22H24N4O4S/c1-2-3-11-25-19-14-16(22(27)26-17-9-12-24-13-10-17)15-20(31(23,28)29)21(19)30-18-7-5-4-6-8-18/h4-10,12-15,25H,2-3,11H2,1H3,(H2,23,28,29)(H,24,26,27)

Standard InChI Key:  RCIZFBNMFJHPFE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280895

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.53

Molecular Weight (Monoisotopic): 440.1518

AlogP: 3.99

#Rotatable Bonds: 9

Polar Surface Area: 123.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.33

CX Basic pKa: 5.62

CX LogP: 2.75

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.54

References

1. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source

Source(1):

• Scientific Literature