NA

ID: ALA4856916

PubChem CID: 150386356

Max Phase: Preclinical

Molecular Formula: C17H12O6

Molecular Weight: 312.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)cc1

Standard InChI:  InChI=1S/C17H12O6/c1-22-11-4-2-9(3-5-11)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:  HATVSSJNVYMOKP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   27.0319   -4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0308   -5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7388   -5.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7370   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4457   -4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4445   -5.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1507   -5.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8626   -5.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8637   -4.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1530   -3.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5691   -5.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3228   -5.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5725   -3.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2792   -4.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5745   -3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3262   -3.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3273   -3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6204   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9118   -3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9146   -3.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6222   -4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2034   -2.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2021   -1.8457    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
 19 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856916

   ---

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: 2.99

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: -1.17

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: 0.25

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