SID87692452

ID: ALA1731723

PubChem CID: 44631795

Max Phase: Preclinical

Molecular Formula: C23H18N2O2

Molecular Weight: 354.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(-c2ccco2)nc2ccccc12

Standard InChI:  InChI=1S/C23H18N2O2/c26-23(25-20-13-17(20)15-7-2-1-3-8-15)18-14-21(22-11-6-12-27-22)24-19-10-5-4-9-16(18)19/h1-12,14,17,20H,13H2,(H,25,26)/t17-,20+/m0/s1

Standard InChI Key:  ZPJUZYYHFGSZOA-FXAWDEMLSA-N

Molfile:  

     RDKit          2D

 27 31  0  0  1  0  0  0  0  0999 V2000
   -2.0586    2.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    2.1402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -3.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    3.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -3.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -3.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  1 23  1  0
  2  9  2  0
  6  3  1  1
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5  8  2  0
  5  9  1  0
  5 13  1  0
  6  7  1  0
  6 12  1  0
  7 12  1  0
  7 14  1  6
  8 10  1  0
  8 16  1  0
 10 17  1  0
 11 13  2  0
 11 15  1  0
 14 18  2  0
 14 19  1  0
 15 21  2  0
 16 20  2  0
 17 22  2  0
 18 25  1  0
 19 26  2  0
 20 22  1  0
 21 24  1  0
 23 24  2  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1731723

   2-(2-furyl)-N-[(1R,2S)-2-phenylcyclopropyl]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: 354.41

Molecular Weight (Monoisotopic): 354.1368

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.32

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays