SID124894635

ID: ALA2141217

Cas Number: 28220-39-5

PubChem CID: 5918421

Max Phase: Preclinical

Molecular Formula: C18H16FN

Molecular Weight: 265.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1F

Standard InChI:  InChI=1S/C18H16FN/c1-20(2)18-10-7-13(12-17(18)19)11-15-9-8-14-5-3-4-6-16(14)15/h3-12H,1-2H3/b15-11+

Standard InChI Key:  YACXNWMNSRGMFV-RVDMUPIBSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.1140    0.7837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    2.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    3.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2  8  1  0
  2 19  1  0
  2 20  1  0
  3  4  1  0
  3  5  2  0
  3 13  1  0
  4  7  2  0
  4 10  1  0
  5 11  1  0
  5 16  1  0
  6  7  1  0
  6 12  2  0
  6 14  1  0
  8  9  2  0
  8 15  1  0
  9 12  1  0
 10 11  2  0
 13 17  2  0
 14 15  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2141217

   2-Fluoro-4-(1H-inden-1-ylidenemethyl)-N,N-dimethylaniline

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: 265.33

Molecular Weight (Monoisotopic): 265.1267

AlogP: 4.46

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.29

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.68

References

1. PubChem BioAssay data set, 

2.  (2018)  Inhibitors of mtor-deptor interactions and methods of use thereof, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data