ID: ALA5198261

Max Phase: Preclinical

Molecular Formula: C28H16F2NaO4PS2

Molecular Weight: 550.54

Representations

Canonical SMILES:  O=P([O-])(OC1=Cc2ccc(F)cc2Sc2ccccc21)OC1=Cc2ccc(F)cc2Sc2ccccc21.[Na+]

Standard InChI:  InChI=1S/C28H17F2O4PS2.Na/c29-19-11-9-17-13-23(21-5-1-3-7-25(21)36-27(17)15-19)33-35(31,32)34-24-14-18-10-12-20(30)16-28(18)37-26-8-4-2-6-22(24)26;/h1-16H,(H,31,32);/q;+1/p-1

Standard InChI Key:  KMRBTHHXFRPJAF-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: 550.54

Molecular Weight (Monoisotopic): 550.0274

AlogP: 8.72

#Rotatable Bonds: 4

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.85

CX Basic pKa:

CX LogP: 7.55

CX LogD: 5.17

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -0.09

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