(R)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid

ID: ALA3526239

Cas Number: 200804-28-0

PubChem CID: 71587626

Product Number: H330546, Order Now?

Max Phase: Preclinical

Molecular Formula: C35H36ClNO4S

Molecular Weight: 602.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1cc(O)ccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1

Standard InChI:  InChI=1S/C35H36ClNO4S/c1-34(2,41)30-20-29(38)14-9-24(30)10-15-32(42-22-35(16-17-35)21-33(39)40)26-5-3-4-23(18-26)6-12-28-13-8-25-7-11-27(36)19-31(25)37-28/h3-9,11-14,18-20,32,38,41H,10,15-17,21-22H2,1-2H3,(H,39,40)/b12-6+/t32-/m1/s1

Standard InChI Key:  OUCJSWWLSUSPOP-OZBDQGCQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3526239

   25-Hydroxy Montelukast

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 602.20

Molecular Weight (Monoisotopic): 601.2054

AlogP: 8.65

#Rotatable Bonds: 12

Polar Surface Area: 90.65

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.39

CX Basic pKa: 3.12

CX LogP: 8.19

CX LogD: 5.48

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.02

References

1. Filppula AM, Laitila J, Neuvonen PJ, Backman JT..  (2011)  Reevaluation of the microsomal metabolism of montelukast: major contribution by CYP2C8 at clinically relevant concentrations.,  39  (5): [PMID:21289076] [10.1124/dmd.110.037689]

Source

Source(1):

• Scientific Literature