N-(6-(2-(5-bromopyrimidin-2-yloxy)ethoxy)-5-p-tolylpyrimidin-4-yl)-2-phenylethenesulfonamide

ID: ALA4573806

PubChem CID: 9829478

Max Phase: Preclinical

Molecular Formula: C25H22BrN5O4S

Molecular Weight: 568.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1

Standard InChI:  InChI=1S/C25H22BrN5O4S/c1-18-7-9-20(10-8-18)22-23(31-36(32,33)14-11-19-5-3-2-4-6-19)29-17-30-24(22)34-12-13-35-25-27-15-21(26)16-28-25/h2-11,14-17H,12-13H2,1H3,(H,29,30,31)/b14-11+

Standard InChI Key:  RPBOIJRVAJKCSF-SDNWHVSQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4573806

   (E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide

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: 568.45

Molecular Weight (Monoisotopic): 567.0576

AlogP: 4.87

#Rotatable Bonds: 10

Polar Surface Area: 116.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.07

CX Basic pKa: 3.39

CX LogP: 5.12

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.08

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