2-(1-(((1R)-1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(1,2-dihydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid

ID: ALA3526481

Cas Number: 186352-97-6

PubChem CID: 9960377

Product Number: M356358, Order Now?

Max Phase: Preclinical

Molecular Formula: C35H36ClNO4S

Molecular Weight: 602.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(O)(CO)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1

Standard InChI:  InChI=1S/C35H36ClNO4S/c1-34(41,22-38)30-8-3-2-6-25(30)12-16-32(42-23-35(17-18-35)21-33(39)40)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(36)20-31(26)37-29/h2-11,13-15,19-20,32,38,41H,12,16-18,21-23H2,1H3,(H,39,40)/b14-9+/t32-,34?/m1/s1

Standard InChI Key:  UFQIEVSCRCMNLW-SHISVWIYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3526481

   Montelukast 1,2-Diol(Mixture of Diastereomers)

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: 7.92

#Rotatable Bonds: 13

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: 4.40

CX Basic pKa: 3.12

CX LogP: 7.45

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -0.11

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