3-(2-hydroxyethoxy)-4-(3-methoxyphenoxy)-5-(4-(methylthio)phenylsulfonamido)-N-phenylbenzamide

ID: ALA4438411

Chembl Id: CHEMBL4438411

PubChem CID: 23288645

Max Phase: Preclinical

Molecular Formula: C29H28N2O7S2

Molecular Weight: 580.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(Oc2c(NS(=O)(=O)c3ccc(SC)cc3)cc(C(=O)Nc3ccccc3)cc2OCCO)c1

Standard InChI:  InChI=1S/C29H28N2O7S2/c1-36-22-9-6-10-23(19-22)38-28-26(31-40(34,35)25-13-11-24(39-2)12-14-25)17-20(18-27(28)37-16-15-32)29(33)30-21-7-4-3-5-8-21/h3-14,17-19,31-32H,15-16H2,1-2H3,(H,30,33)

Standard InChI Key:  TUVWXDAWMTZYAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438411

   3-(2-hydroxy-ethoxy)-4-(3-methoxy-phenoxy)-5-(4-methylsulphanyl-benzenesulphonyl-amino)-N-phenyl-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: 580.68

Molecular Weight (Monoisotopic): 580.1338

AlogP: 5.63

#Rotatable Bonds: 12

Polar Surface Area: 123.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.81

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.15

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -1.24

References

1. Boss C, Bolli MH, Gatfield J..  (2016)  From bosentan (Tracleer®) to macitentan (Opsumit®): The medicinal chemistry perspective.,  26  (15): [PMID:27321813] [10.1016/j.bmcl.2016.06.014]

Source

Source(1):

• Scientific Literature