4-Ethynyl Pyrene

ID: ALA1908231

Cas Number: 185506-23-4

PubChem CID: 54094439

Max Phase: Preclinical

Molecular Formula: C18H10

Molecular Weight: 226.28

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4-Ethynyl Pyrene | 4-ethynylpyrene|4-Ethynyl Pyrene|CHEMBL1908231|185506-23-4|DTXSID90708987|BDBM50027779

Canonical SMILES:  C#Cc1cc2cccc3ccc4cccc1c4c32

Standard InChI:  InChI=1S/C18H10/c1-2-12-11-15-7-3-5-13-9-10-14-6-4-8-16(12)18(14)17(13)15/h1,3-11H

Standard InChI Key:  MWCIWTVUVKVTQG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
   -2.9759   17.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   17.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   16.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   16.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   16.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   17.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   16.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   16.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   17.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   17.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   15.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   14.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   15.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048   16.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048   15.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903   14.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   14.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   14.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  5  6  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4  5  2  0
  5  7  1  0
 13  7  1  0
 11 12  1  0
 12 13  2  0
  4  3  1  0
  3 14  1  0
  4 11  1  0
 16 11  2  0
 14 15  2  0
 15 16  1  0
 13 17  1  0
 17 18  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA1908231

   4-Ethynylpyrene

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: 226.28

Molecular Weight (Monoisotopic): 226.0783

AlogP: 4.57

#Rotatable Bonds: ┄

Polar Surface Area: 0.00

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 18

QED Weighted: 0.30

Np Likeness Score: -0.29

References

1. Fontana E, Dansette PM, Poli SM..  (2005)  Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity.,  6  (1): [PMID:16248836] [10.2174/138920005774330639]

Source

Source(1):

• Scientific Literature