N-(5-(2-chloro-5-methoxyphenoxy)-6-(2-(5-(methylsulfonyl)pyrimidin-2-yloxy)ethoxy)pyrimidin-4-yl)methanesulfonamide

ID: ALA4574034

PubChem CID: 155564169

Max Phase: Preclinical

Molecular Formula: C19H20ClN5O8S2

Molecular Weight: 545.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)c(Oc2c(NS(C)(=O)=O)ncnc2OCCOc2ncc(S(C)(=O)=O)cn2)c1

Standard InChI:  InChI=1S/C19H20ClN5O8S2/c1-30-12-4-5-14(20)15(8-12)33-16-17(25-35(3,28)29)23-11-24-18(16)31-6-7-32-19-21-9-13(10-22-19)34(2,26)27/h4-5,8-11H,6-7H2,1-3H3,(H,23,24,25)

Standard InChI Key:  ZQMGLMDAJMDRHF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4574034

   ---

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: 545.98

Molecular Weight (Monoisotopic): 545.0442

AlogP: 1.95

#Rotatable Bonds: 11

Polar Surface Area: 168.79

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.51

CX Basic pKa: 3.26

CX LogP: 0.64

CX LogD: -0.03

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.16

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