Sodium Bis(1-chlorodibenzo[b,f]thiepin-10-yl)Phosphate

ID: ALA5179395

Chembl Id: CHEMBL5179395

PubChem CID: 153309767

Max Phase: Preclinical

Molecular Formula: C28H16Cl2NaO4PS2

Molecular Weight: 583.45

Names and Identifiers

Canonical SMILES:  O=P([O-])(OC1=Cc2c(Cl)cccc2Sc2ccccc21)OC1=Cc2c(Cl)cccc2Sc2ccccc21.[Na+]

Standard InChI:  InChI=1S/C28H17Cl2O4PS2.Na/c29-21-9-5-13-27-19(21)15-23(17-7-1-3-11-25(17)36-27)33-35(31,32)34-24-16-20-22(30)10-6-14-28(20)37-26-12-4-2-8-18(24)26;/h1-16H,(H,31,32);/q;+1/p-1

Standard InChI Key:  JFIDCMUEKCPJLL-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

Calculated Properties

Molecular Weight: 583.45

Molecular Weight (Monoisotopic): 581.9683

AlogP: 9.75

#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: 8.47

CX LogD: 6.09

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: 0.00

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