Methyl 3-((4-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)benzyl)oxy)benzoate

ID: ALA4532035

PubChem CID: 155546534

Max Phase: Preclinical

Molecular Formula: C28H25Cl2NO5

Molecular Weight: 526.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)c1

Standard InChI:  InChI=1S/C28H25Cl2NO5/c1-17(2)27-22(26(31-36-27)25-23(29)8-5-9-24(25)30)16-35-20-12-10-18(11-13-20)15-34-21-7-4-6-19(14-21)28(32)33-3/h4-14,17H,15-16H2,1-3H3

Standard InChI Key:  CCCRNOJXBNWALH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4532035

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 526.42

Molecular Weight (Monoisotopic): 525.1110

AlogP: 7.72

#Rotatable Bonds: 9

Polar Surface Area: 70.79

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.80

CX LogD: 7.80

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.88

References

1. Sepe V, Marchianò S, Finamore C, Baronissi G, Di Leva FS, Carino A, Biagioli M, Fiorucci C, Cassiano C, Monti MC, Del Gaudio F, Novellino E, Limongelli V, Fiorucci S, Zampella A..  (2019)  Novel Isoxazole Derivatives with Potent FXR Agonistic Activity Prevent Acetaminophen-Induced Liver Injury.,  10  (4): [PMID:30996771] [10.1021/acsmedchemlett.8b00423]

Source

Source(1):

• Scientific Literature