SID87692449

ID: ALA1729796

PubChem CID: 44631793

Max Phase: Preclinical

Molecular Formula: C23H20N2O2

Molecular Weight: 356.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCc1ccccc1)C(=O)c1cc(-c2ccco2)nc2ccccc12

Standard InChI:  InChI=1S/C23H20N2O2/c1-25(14-13-17-8-3-2-4-9-17)23(26)19-16-21(22-12-7-15-27-22)24-20-11-6-5-10-18(19)20/h2-12,15-16H,13-14H2,1H3

Standard InChI Key:  BWLIALWMOKWKBY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -2.1193    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    1.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -1.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -2.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -3.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -3.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -4.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -4.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -4.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 18  1  0
  2 10  2  0
  3  7  2  0
  3  8  1  0
  4 10  1  0
  4 17  1  0
  4 20  1  0
  5  6  2  0
  5  9  1  0
  5 10  1  0
  6  7  1  0
  6 12  1  0
  7 13  1  0
  8  9  2  0
  8 11  1  0
 11 14  2  0
 12 15  2  0
 13 16  2  0
 14 19  1  0
 15 16  1  0
 17 21  1  0
 18 19  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1729796

   2-(2-furyl)-N-methyl-N-phenethyl-cinchoninamide

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: 356.43

Molecular Weight (Monoisotopic): 356.1525

AlogP: 4.81

#Rotatable Bonds: 5

Polar Surface Area: 46.34

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.29

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays