ID: ALA4878979

Max Phase: Preclinical

Molecular Formula: C21H12O9

Molecular Weight: 408.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1-c1cc2cc(C(=O)O)c(=O)oc2c2cc(C(=O)O)c(=O)oc12

Standard InChI:  InChI=1S/C21H12O9/c1-28-15-5-3-2-4-10(15)11-6-9-7-13(18(22)23)20(26)29-16(9)12-8-14(19(24)25)21(27)30-17(11)12/h2-8H,1H3,(H,22,23)(H,24,25)

Standard InChI Key:  CMQPAVILLUFNAX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 408.32

Molecular Weight (Monoisotopic): 408.0481

AlogP: 2.97

#Rotatable Bonds: 4

Polar Surface Area: 144.25

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.40

CX Basic pKa:

CX LogP: 2.26

CX LogD: -4.73

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: 0.21

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]

2. Wei L, Xiang K, Kang H, Yu Y, Fan H, Zhou H, Hou T, Ge Y, Wang J, Guo Z, Chen Y, Zhao Y, Liang X..  (2023)  Development and Characterization of Fluorescent Probes for the G Protein-Coupled Receptor 35.,  14  (4): [PMID:37077394] [10.1021/acsmedchemlett.2c00461]

Source

Source(1):

• Scientific Literature