NA

ID: ALA4859675

PubChem CID: 152550147

Max Phase: Preclinical

Molecular Formula: C16H9FO5

Molecular Weight: 300.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc2cc(-c3cccc(F)c3)c(O)cc2oc1=O

Standard InChI:  InChI=1S/C16H9FO5/c17-10-3-1-2-8(4-10)11-5-9-6-12(15(19)20)16(21)22-14(9)7-13(11)18/h1-7,18H,(H,19,20)

Standard InChI Key:  YNHVOIWGKRJALR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   27.2754  -17.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2743  -18.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9823  -18.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9805  -16.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6892  -17.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6880  -18.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3942  -18.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1061  -18.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1072  -17.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3965  -16.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8126  -18.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5663  -18.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8160  -16.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5227  -17.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8180  -16.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5697  -16.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5708  -16.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8639  -15.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1553  -16.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1581  -16.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8657  -17.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8641  -14.8121    0.0000 F   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
M  END

Alternative Forms

1. Parent:

   

   ALA4859675

   ---

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: 300.24

Molecular Weight (Monoisotopic): 300.0434

AlogP: 3.00

#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: 3.06

CX Basic pKa: ┄

CX LogP: 2.86

CX LogD: -0.90

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

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