1-Propynyl Pyrene

ID: ALA3215311

Cas Number: 97716-45-5

PubChem CID: 54377632

Max Phase: Preclinical

Molecular Formula: C19H12

Molecular Weight: 240.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC#Cc1ccc2ccc3cccc4ccc1c2c34

Standard InChI:  InChI=1S/C19H12/c1-2-4-13-7-8-16-10-9-14-5-3-6-15-11-12-17(13)19(16)18(14)15/h3,5-12H,1H3

Standard InChI Key:  UXRKWCWSGKXWRT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
  -14.9506    4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1256    4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7131    4.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1256    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9506    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3631    4.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3631    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1881    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6006    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1881    4.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8881    4.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4756    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8881    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7131    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1256    6.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9506    6.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6006    4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0131    3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4256    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  5  6  1  0
  6 10  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  3 11  2  0
  3  4  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  4  5  2  0
  4 14  1  0
 14 15  2  0
  5  7  1  0
 16  7  2  0
 15 16  1  0
 10 17  1  0
 17 18  3  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3215311

   1-(Prop-1-YN-1-YL)pyrene

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: 240.31

Molecular Weight (Monoisotopic): 240.0939

AlogP: 4.96

#Rotatable Bonds: ┄

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.30

Np Likeness Score: 0.13

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