NA

ID: ALA4878047

PubChem CID: 151577785

Max Phase: Preclinical

Molecular Formula: C17H12O6

Molecular Weight: 312.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)c1

Standard InChI:  InChI=1S/C17H12O6/c1-22-11-4-2-3-9(5-11)12-6-10-7-13(16(19)20)17(21)23-15(10)8-14(12)18/h2-8,18H,1H3,(H,19,20)

Standard InChI Key:  QFVBNIUEKPUFNS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   15.2569  -18.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2558  -19.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9638  -20.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9621  -18.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6707  -18.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6695  -19.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3757  -20.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0876  -19.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0888  -18.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780  -18.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7942  -20.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478  -20.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7975  -18.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5042  -18.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7995  -17.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5512  -18.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5524  -17.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8454  -17.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1368  -17.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396  -18.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8472  -18.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8456  -16.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534  -16.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  2  0
  2 12  1  0
 13 14  1  0
 13 15  2  0
  9 13  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 16  1  0
 18 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878047

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 312.28

Molecular Weight (Monoisotopic): 312.0634

AlogP: 2.87

#Rotatable Bonds: 3

Polar Surface Area: 96.97

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.89

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: -1.21

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: 0.16

References

1. Wei L, Hou T, Li J, Zhang X, Zhou H, Wang Z, Cheng J, Xiang K, Wang J, Zhao Y, Liang X..  (2021)  Structure-Activity Relationship Studies of Coumarin-like Diacid Derivatives as Human G Protein-Coupled Receptor-35 (hGPR35) Agonists and a Consequent New Design Principle.,  64  (5.0): [PMID:33630609] [10.1021/acs.jmedchem.0c01624]

Source

Source(1):

• Scientific Literature