2-(5-(2-methoxyphenoxy)-2-morpholino-6-(2-(thiophen-2-yl)ethylsulfonamido)pyrimidin-4-yloxy)ethyl pyridin-2-ylcarbamate

ID: ALA4549357

PubChem CID: 10146305

Max Phase: Preclinical

Molecular Formula: C29H32N6O8S2

Molecular Weight: 656.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1Oc1c(NS(=O)(=O)CCc2cccs2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1

Standard InChI:  InChI=1S/C29H32N6O8S2/c1-39-22-8-2-3-9-23(22)43-25-26(34-45(37,38)20-11-21-7-6-19-44-21)32-28(35-13-15-40-16-14-35)33-27(25)41-17-18-42-29(36)31-24-10-4-5-12-30-24/h2-10,12,19H,11,13-18,20H2,1H3,(H,30,31,36)(H,32,33,34)

Standard InChI Key:  NONLTBWVEZEZFY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4549357

   2-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-(2-thiophen-2-ylethylsulfonylamino)pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

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: 656.74

Molecular Weight (Monoisotopic): 656.1723

AlogP: 4.18

#Rotatable Bonds: 14

Polar Surface Area: 163.33

Molecular Species: ACID

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.48

CX Basic pKa: 4.94

CX LogP: 4.34

CX LogD: 3.80

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.66

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