SID14722206

ID: ALA1503501

PubChem CID: 2928875

Max Phase: Preclinical

Molecular Formula: C14H15NO2

Molecular Weight: 229.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(CC(N)=O)c2ccco2)cc1

Standard InChI:  InChI=1S/C14H15NO2/c1-10-4-6-11(7-5-10)12(9-14(15)16)13-3-2-8-17-13/h2-8,12H,9H2,1H3,(H2,15,16)

Standard InChI Key:  HAVMGYMMQGJJBT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.4266   -0.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    2.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    2.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1 12  1  0
  2 11  2  0
  3 11  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 13  1  0
  9 15  1  0
 10 16  2  0
 12 13  2  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1503501

   3-Furan-2-yl-3-p-tolyl-propionimidic acid

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: 229.28

Molecular Weight (Monoisotopic): 229.1103

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 56.23

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.88

Np Likeness Score: -0.82

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays