Details of the Drug

General Information of Drug (ID: DMGW42V)

Drug Name

GSK-8062

Synonyms

UNII-37IS6K16XE; 37IS6K16XE; 6-(4-{[3-(2,6-Dichlorophenyl)-5-(1-Methylethyl)isoxazol-4-Yl]methoxy}phenyl)naphthalene-1-Carboxylic Acid; GSK-8062; TUOXXRMLFZBSTB-UHFFFAOYSA-N; 943549-47-1; SCHEMBL2115258; CHEMBL476302; Naphthoic acid-based analog, 1b; BDBM30329; GSK8062; 1-Naphthalenecarboxylic acid, 6-(4-((3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl)methoxy)phenyl)-; 6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1-naphthalenecarboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

532.4

Logarithm of the Partition Coefficient (xlogp)

8.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C30H23Cl2NO4
IUPAC Name: 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-1-carboxylic acid
Canonical SMILES: CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC=C(C=C3)C4=CC5=C(C=C4)C(=CC=C5)C(=O)O
InChI: InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
InChIKey: TUOXXRMLFZBSTB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16214849
CAS Number: 943549-47-1
TTD ID: D0G9YL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Albendazole monooxygenase (CYP3A4)	DTT	CYP3A4	1.02E-14	-3.12	-2.25

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064. Bioorg Med Chem Lett. 2008 Aug 1;18(15):4339-43.