N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-(4-pyridyl)pyrimidin-4-amine

ID: ALA4572734

PubChem CID: 155563100

Max Phase: Preclinical

Molecular Formula: C29H26ClN7O5S

Molecular Weight: 620.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cnc(OCCOc2nc(-c3ccncc3)nc(NS(=O)(=O)NCc3ccccc3)c2-c2ccc(Cl)cc2)nc1

Standard InChI:  InChI=1S/C29H26ClN7O5S/c1-40-24-18-32-29(33-19-24)42-16-15-41-28-25(21-7-9-23(30)10-8-21)27(35-26(36-28)22-11-13-31-14-12-22)37-43(38,39)34-17-20-5-3-2-4-6-20/h2-14,18-19,34H,15-17H2,1H3,(H,35,36,37)

Standard InChI Key:  AQDCZLZCKZWUCZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4572734

   ---

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: 620.09

Molecular Weight (Monoisotopic): 619.1405

AlogP: 4.56

#Rotatable Bonds: 13

Polar Surface Area: 150.34

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.75

CX Basic pKa: 3.61

CX LogP: 4.51

CX LogD: 4.37

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.25

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