1,2-bis(5-(3-methylthiophen-2-yl)pyridin-3-yl)ethyne

ID: ALA4548310

PubChem CID: 155554250

Max Phase: Preclinical

Molecular Formula: C22H16N2S2

Molecular Weight: 372.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccsc1-c1cncc(C#Cc2cncc(-c3sccc3C)c2)c1

Standard InChI:  InChI=1S/C22H16N2S2/c1-15-5-7-25-21(15)19-9-17(11-23-13-19)3-4-18-10-20(14-24-12-18)22-16(2)6-8-26-22/h5-14H,1-2H3

Standard InChI Key:  ZLJSZMWTPQFTIE-UHFFFAOYSA-N

Molfile:  

 
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   13.3378  -16.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1632  -16.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8096  -15.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2194  -16.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0423  -16.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8214  -14.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646  -13.4360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572  -12.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385  -13.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019  -14.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436  -14.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4548310

   ---

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: 372.52

Molecular Weight (Monoisotopic): 372.0755

AlogP: 5.95

#Rotatable Bonds: 2

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -0.88

References

1.  (2013)  Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, 

Source

Source(1):

• Patent Bioactivity Data