Details of the Drug

General Information of Drug (ID: DMWU682)

Drug Name

PX-102

Synonyms

Px-102; PX20606 trans-isomer; UNII-378SU5NO8S; 378SU5NO8S; CHEMBL3822773; 1268244-85-4 (trans-isomer); 4-((1S,2S)-2-(2-CHLORO-4-((5-CYCLOPROPYL-3-(2,6-DICHLOROPHENYL)ISOXAZOL-4-YL)METHOXY)PHENYL)CYCLOPROPYL)BENZOIC ACID; Px-104; 2020096-17-5; 1268244-85-4; PX 20606; SCHEMBL17087854; 4-(2-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl)methoxy)phenyl)cyclopropyl)benzoic acid; BDBM50185707; ZINC115372389; DB15416; 4-(2-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)benzoic acid; AC-30349; PX-20606; PX-102(PX-20606); UNII-6TU6SUZ3BY component XBUXXJUEBFDQHD-NHCUHLMSSA-N; Benzoic acid, 4-((1R,2R)-2-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)-, rel-(-)-; Benzoic acid, 4-(2-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)-

Indication

Disease Entry	ICD 11	Status	REF
Hepatic fibrosis	DB93.0	Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

554.8

Logarithm of the Partition Coefficient (xlogp)

7.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C29H22Cl3NO4
IUPAC Name: 4-[(1S,2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
Canonical SMILES: C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)[C@H]5C[C@@H]5C6=CC=C(C=C6)C(=O)O)Cl
InChI: InChI=1S/C29H22Cl3NO4/c30-23-2-1-3-24(31)26(23)27-22(28(37-33-27)16-6-7-16)14-36-18-10-11-19(25(32)12-18)21-13-20(21)15-4-8-17(9-5-15)29(34)35/h1-5,8-12,16,20-21H,6-7,13-14H2,(H,34,35)/t20-,21-/m1/s1
InChIKey: XBUXXJUEBFDQHD-NHCUHLMSSA-N

Cross-matching ID

PubChem CID: 118374999
ChEBI ID: CHEMBL3822773
CAS Number: 1268244-85-4
UNII: 378SU5NO8S
DrugBank ID: DB15416
TTD ID: D7LQJ8

Drug-Molecule Activity Atlas (DMA)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Farnesoid X-activated receptor (FXR)	TTS4UGC	NR1H4_HUMAN	Agonist	[2]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Bcl2-associated agonist of cell death (BAD)	OT63ERYM	BAD_HUMAN	Gene/Protein Processing	[3]
Nuclear receptor subfamily 0 group B member 2 (NR0B2)	OT7UVICX	NR0B2_HUMAN	Gene/Protein Processing	[3]

Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Hepatic fibrosis

ICD Disease Classification

DB93.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Farnesoid X-activated receptor (FXR)	DTT	NR1H4	5.72E-01	0.39	1.68

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT01998659) Single Ascending Oral Dose Phase I Study With Px-102. U.S. National Institutes of Health.
2	An FXR Agonist Reduces Bile Acid Synthesis Independently of Increases in FGF19 in Healthy Volunteers. Gastroenterology. 2018 Oct;155(4):1012-1016.
3	Farnesoid X receptor (FXR) agonists induce hepatocellular apoptosis and impair hepatic functions via FXR/SHP pathway. Arch Toxicol. 2022 Jun;96(6):1829-1843. doi: 10.1007/s00204-022-03266-6. Epub 2022 Mar 10.