ID: ALA4870213

Max Phase: Preclinical

Molecular Formula: C21H12O9

Molecular Weight: 408.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2c3oc(=O)c(C(=O)O)cc3cc3cc(C(=O)O)c(=O)oc23)cc1

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

Standard InChI Key:  PXEIGYMKOKMIOT-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: 2.47

CX Basic pKa:

CX LogP: 2.26

CX LogD: -4.72

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: 0.08

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