NA

ID: ALA4876009

PubChem CID: 164627011

Max Phase: Preclinical

Molecular Formula: C15H8Cl2N2O4

Molecular Weight: 351.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c2nc(C(=O)O)cc(Cl)c2cc2c(Cl)cc(C(=O)O)nc12

Standard InChI:  InChI=1S/C15H8Cl2N2O4/c1-5-12-6(8(16)3-10(18-12)14(20)21)2-7-9(17)4-11(15(22)23)19-13(5)7/h2-4H,1H3,(H,20,21)(H,22,23)

Standard InChI Key:  LLXHLQZJSVCSRH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   26.7265  -17.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7254  -18.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4334  -19.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4316  -17.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1402  -17.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1410  -18.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8495  -19.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8440  -17.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5531  -17.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5566  -18.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2690  -18.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9782  -18.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9706  -17.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2577  -17.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4292  -16.5540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.2506  -16.5384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.8517  -19.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6914  -18.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6974  -19.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3961  -18.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0160  -19.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3086  -18.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0153  -19.8268    0.0000 O   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
  6  7  1  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4 15  1  0
 14 16  1  0
  7 17  1  0
 18 19  1  0
 18 20  2  0
 12 18  1  0
 21 22  1  0
 21 23  2  0
  2 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876009

   ---

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: 351.15

Molecular Weight (Monoisotopic): 349.9861

AlogP: 3.79

#Rotatable Bonds: 2

Polar Surface Area: 100.38

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.40

CX Basic pKa: ┄

CX LogP: 4.10

CX LogD: -2.52

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.38

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