ID: ALA4876009

Max Phase: Preclinical

Molecular Formula: C15H8Cl2N2O4

Molecular Weight: 351.15

Molecule Type: Unknown

Representations

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

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: 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: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

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