(R)-2-(benzo[d][1,3]dioxol-5-yl)-N-(4-isopropylphenylsulfonyl)-2-(6-methyl-2-propylpyridin-3-yloxy)acetamide

ID: ALA4559129

Chembl Id: CHEMBL4559129

PubChem CID: 9937336

Max Phase: Preclinical

Molecular Formula: C27H30N2O6S

Molecular Weight: 510.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1nc(C)ccc1O[C@@H](C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C27H30N2O6S/c1-5-6-22-23(13-7-18(4)28-22)35-26(20-10-14-24-25(15-20)34-16-33-24)27(30)29-36(31,32)21-11-8-19(9-12-21)17(2)3/h7-15,17,26H,5-6,16H2,1-4H3,(H,29,30)/t26-/m1/s1

Standard InChI Key:  KJNNBRVUQZDOET-AREMUKBSSA-N

Alternative Forms

1. Parent:

   

   ALA4559129

   Pabsa

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: 510.61

Molecular Weight (Monoisotopic): 510.1825

AlogP: 4.82

#Rotatable Bonds: 9

Polar Surface Area: 103.82

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.82

CX Basic pKa: 5.97

CX LogP: 3.35

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -0.68

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