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Compounds
ALA4062760

2-(4-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)piperidin-1-yl)benzo[d]thiazole-6-carboxylic acid

ID: ALA4062760

Chembl Id: CHEMBL4062760

PubChem CID: 57389529

Max Phase: Preclinical

Molecular Formula: C27H24F3N3O5S

Molecular Weight: 559.57

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)sc2c1

Standard InChI: InChI=1S/C27H24F3N3O5S/c28-27(29,30)37-21-4-2-1-3-18(21)23-19(24(38-32-23)15-5-6-15)14-36-17-9-11-33(12-10-17)26-31-20-8-7-16(25(34)35)13-22(20)39-26/h1-4,7-8,13,15,17H,5-6,9-12,14H2,(H,34,35)

Standard InChI Key: RPJGOVWDLAWXIW-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4062760
2-[4-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid

Associated Targets(Human)

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver (3974 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Liver (4264 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 559.57	Molecular Weight (Monoisotopic): 559.1389	AlogP: 6.61	#Rotatable Bonds: 8
Polar Surface Area: 97.92	Molecular Species: ACID	HBA: 8	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.63	CX Basic pKa: 2.04	CX LogP: 6.56	CX LogD: 3.36
Aromatic Rings: 4	Heavy Atoms: 39	QED Weighted: 0.26	Np Likeness Score: -1.29

References

1. Tully DC, Rucker PV, Chianelli D, Williams J, Vidal A, Alper PB, Mutnick D, Bursulaya B, Schmeits J, Wu X, Bao D, Zoll J, Kim Y, Groessl T, McNamara P, Seidel HM, Molteni V, Liu B, Phimister A, Joseph SB, Laffitte B.. (2017) Discovery of Tropifexor (LJN452), a Highly Potent Non-bile Acid FXR Agonist for the Treatment of Cholestatic Liver Diseases and Nonalcoholic Steatohepatitis (NASH)., 60 (24): [PMID:29148806] [10.1021/acs.jmedchem.7b00907]
2. Xu Y.. (2016) Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases., 59 (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342]

Source

Source(1):

Scientific Literature