ID: ALA5205352

Max Phase: Preclinical

Molecular Formula: C30H20F2NaO6PS2

Molecular Weight: 610.60

Representations

Canonical SMILES:  COc1cccc2c1Sc1cccc(F)c1C=C2OP(=O)([O-])OC1=Cc2c(F)cccc2Sc2c(OC)cccc21.[Na+]

Standard InChI:  InChI=1S/C30H21F2O6PS2.Na/c1-35-23-11-3-7-17-25(15-19-21(31)9-5-13-27(19)40-29(17)23)37-39(33,34)38-26-16-20-22(32)10-6-14-28(20)41-30-18(26)8-4-12-24(30)36-2;/h3-16H,1-2H3,(H,33,34);/q;+1/p-1

Standard InChI Key:  NANVZUOSVGLTEV-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: 610.60

Molecular Weight (Monoisotopic): 610.0485

AlogP: 8.74

#Rotatable Bonds: 6

Polar Surface Area: 74.22

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.85

CX Basic pKa:

CX LogP: 7.23

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -0.02

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