1-Ethynyl Pyrene

ID: ALA1908230

Cas Number: 34993-56-1

PubChem CID: 154905

Product Number: E156204, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H10

Molecular Weight: 226.28

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1-Ethynyl Pyrene | 1-Ethynylpyrene|34993-56-1|1-Ethynyl Pyrene|CHEMBL1908230|MFCD02093933|Pyrene, 1-ethynyl-|1-pyrenylethyne|CCRIS 4256|1-Ethynylpyrene, AldrichCPR|DTXSID30188527|VEBUBSLYGRMOSZ-UHFFFAOYSA-N|BDBM50027778|AKOS025295193|AS-46698|BP-28909|PD157407|SY036897|HY-131452|CS-0134957|E0939|FT-0607768|E10276|A911899|J-504625|R02-0001

Canonical SMILES:  C#Cc1ccc2ccc3cccc4ccc1c2c34

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

Standard InChI Key:  VEBUBSLYGRMOSZ-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
   -1.5469   18.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   19.5348    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
 10 17  1  0
 17 18  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA1908230

   1-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: -0.32

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