3-((4-methoxyphenyl)(phenylthio)methyl)pyridine

ID: ALA550408

PubChem CID: 12191573

Max Phase: Preclinical

Molecular Formula: C19H17NOS

Molecular Weight: 307.42

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-((4-Methoxyphenyl)(Phenylthio)Methyl)Pyridine | CHEMBL550408|3-((4-methoxyphenyl)(phenylthio)methyl)pyridine|BDBM50414747

Canonical SMILES:  COc1ccc(C(Sc2ccccc2)c2cccnc2)cc1

Standard InChI:  InChI=1S/C19H17NOS/c1-21-17-11-9-15(10-12-17)19(16-6-5-13-20-14-16)22-18-7-3-2-4-8-18/h2-14,19H,1H3

Standard InChI Key:  YPZVNIWZTCHCDE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.5758    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    4.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    4.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.2962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048   -1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    0.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 11 18  2  0
  4  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA550408

   3-((4-Methoxyphenyl)(phenylthio)methyl)pyridine

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: 307.42

Molecular Weight (Monoisotopic): 307.1031

AlogP: 4.97

#Rotatable Bonds: 5

Polar Surface Area: 22.12

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.79

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -1.05

References

1. Kumar S, Das SK, Dey S, Maity P, Guha M, Choubey V, Panda G, Bandyopadhyay U..  (2008)  Antiplasmodial activity of [(aryl)arylsulfanylmethyl]Pyridine.,  52  (2): [PMID:18025110] [10.1128/aac.00898-07]

Source

Source(1):

• Scientific Literature