ID: ALA3526241

Max Phase: Preclinical

Molecular Formula: C35H36ClNO4S

Molecular Weight: 602.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(O)c1ccccc1C(O)C[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1

Standard InChI:  InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-8-28(29)31(38)20-32(42-22-35(16-17-35)21-33(39)40)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(36)19-30(24)37-27/h3-15,18-19,31-32,38,41H,16-17,20-22H2,1-2H3,(H,39,40)/b14-10+/t31?,32-/m1/s1

Standard InChI Key:  CHRNGXJVKOMERP-JSKALVASSA-N

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

Properties

Molecular Weight: 602.20

Molecular Weight (Monoisotopic): 601.2054

AlogP: 8.44

#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: 4.26

CX Basic pKa: 3.11

CX LogP: 7.14

CX LogD: 4.38

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.18

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