ID: ALA5197200

Max Phase: Preclinical

Molecular Formula: C29H21O4PS2

Molecular Weight: 528.59

Representations

Canonical SMILES:  COP(=O)(OC1=Cc2ccccc2Sc2ccccc21)OC1=Cc2ccccc2Sc2ccccc21

Standard InChI:  InChI=1S/C29H21O4PS2/c1-31-34(30,32-24-18-20-10-2-6-14-26(20)35-28-16-8-4-12-22(24)28)33-25-19-21-11-3-7-15-27(21)36-29-17-9-5-13-23(25)29/h2-19H,1H3

Standard InChI Key:  PBUSMOSEGOPFOY-UHFFFAOYSA-N

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: 528.59

Molecular Weight (Monoisotopic): 528.0619

AlogP: 9.10

#Rotatable Bonds: 5

Polar Surface Area: 44.76

Molecular Species:

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.64

CX LogD: 7.64

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: 0.03

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