NA

ID: ALA4875041

PubChem CID: 150149078

Max Phase: Preclinical

Molecular Formula: C16H10O5

Molecular Weight: 282.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc2cc(-c3ccccc3)c(O)cc2oc1=O

Standard InChI:  InChI=1S/C16H10O5/c17-13-8-14-10(7-12(15(18)19)16(20)21-14)6-11(13)9-4-2-1-3-5-9/h1-8,17H,(H,18,19)

Standard InChI Key:  FEWKQLPIXYESHB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   16.1814   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1803   -5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8883   -5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8866   -4.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5952   -4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5940   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3002   -5.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0121   -5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0133   -4.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3025   -4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7187   -5.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4723   -5.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7220   -4.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4287   -4.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7240   -3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4757   -4.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769   -3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7699   -3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0613   -3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0641   -4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7717   -4.6555    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
M  END

Alternative Forms

1. Parent:

   

   ALA4875041

   ---

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: 282.25

Molecular Weight (Monoisotopic): 282.0528

AlogP: 2.86

#Rotatable Bonds: 2

Polar Surface Area: 87.74

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.15

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: -1.01

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: 0.26

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