ID: ALA5207708

Max Phase: Preclinical

Molecular Formula: C20H14NaO4P

Molecular Weight: 350.31

Representations

Canonical SMILES:  O=P([O-])(Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1.[Na+]

Standard InChI:  InChI=1S/C20H15O4P.Na/c21-25(22,23-19-11-9-15-5-1-3-7-17(15)13-19)24-20-12-10-16-6-2-4-8-18(16)14-20;/h1-14H,(H,21,22);/q;+1/p-1

Standard InChI Key:  SGQSFNLFEGFLKW-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 350.31

Molecular Weight (Monoisotopic): 350.0708

AlogP: 5.55

#Rotatable Bonds: 4

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.87

CX Basic pKa:

CX LogP: 5.03

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: 0.15

References

1. Chen LH, Zhang Q, Xiao YF, Fang YC, Xie X, Nan FJ..  (2022)  Phosphodiesters as GPR84 Antagonists for the Treatment of Ulcerative Colitis.,  65  (5.0): [PMID:35195005] [10.1021/acs.jmedchem.1c01813]

Source

Source(1):

• Scientific Literature