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
Associated Targets(Human)
G-protein coupled receptor 84 1284 Activities
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HEK293 82097 Activities
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Phosphodiesterase 4A 1943 Activities
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Associated Targets(non-human)
G-protein coupled receptor 84 24 Activities
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Mus musculus 284745 Activities
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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
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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]
