SID4252533

ID: ALA1604468

Cas Number: 29878-91-9

PubChem CID: 94908

Max Phase: Preclinical

Molecular Formula: C22H14O4

Molecular Weight: 342.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc2cccc(-c3cccc4cccc(C(=O)O)c34)c12

Standard InChI:  InChI=1S/C22H14O4/c23-21(24)17-11-3-7-13-5-1-9-15(19(13)17)16-10-2-6-14-8-4-12-18(20(14)16)22(25)26/h1-12H,(H,23,24)(H,25,26)

Standard InChI Key:  XGDAODQNSVFBGM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0
  2 20  1  0
  3 22  2  0
  4 22  1  0
  5  6  1  0
  5  7  1  0
  5 13  2  0
  6  8  2  0
  6 14  1  0
  7  9  1  0
  7 11  2  0
  8 10  1  0
  8 12  1  0
  9 15  1  0
  9 17  2  0
 10 16  2  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 12 21  2  0
 12 22  1  0
 13 23  1  0
 14 24  2  0
 15 23  2  0
 16 24  1  0
 17 25  1  0
 18 26  2  0
 19 25  2  0
 21 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604468

   [1,1'-Binaphthalene]-8,8'-dicarboxylic 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: 342.35

Molecular Weight (Monoisotopic): 342.0892

AlogP: 5.06

#Rotatable Bonds: 3

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.26

CX Basic pKa: ┄

CX LogP: 4.91

CX LogD: -1.80

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: 0.03

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays