ID: ALA5206571

Max Phase: Preclinical

Molecular Formula: C30H22NaO4P

Molecular Weight: 478.48

Representations

Canonical SMILES:  O=P([O-])(OC1=Cc2ccccc2Cc2ccccc21)OC1=Cc2ccccc2Cc2ccccc21.[Na+]

Standard InChI:  InChI=1S/C30H23O4P.Na/c31-35(32,33-29-19-23-11-3-1-9-21(23)17-25-13-5-7-15-27(25)29)34-30-20-24-12-4-2-10-22(24)18-26-14-6-8-16-28(26)30;/h1-16,19-20H,17-18H2,(H,31,32);/q;+1/p-1

Standard InChI Key:  NBZLLEQMCDSCRO-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: 478.48

Molecular Weight (Monoisotopic): 478.1334

AlogP: 7.33

#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: 0.86

CX Basic pKa:

CX LogP: 7.07

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: 0.37

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