Details of the Drug

General Information of Drug (ID: DMH5CAQ)

Drug Name

4-(2-amino-1,3-thiazol-4-yl)phenol

Synonyms

4-(2-Amino-1,3-thiazol-4-yl)phenol; 57634-55-6; 4-(2-amino-4-thiazolyl)phenol; 4-(2-Amino-thiazol-4-yl)-phenol; 4-(2-aminothiazol-4-yl)phenol; CHEMBL483790; QGSJYYIRAFRPIT-UHFFFAOYSA-N; Phenol, 4-(2-amino-4-thiazolyl)-; 2-amino-4-(4-hydroxyphenyl)-thiazole; NSC405294; 3fu3; Oprea1_415030; SCHEMBL5321407; p-(2-Amino-4-thiazolyl)phenol; CTK5A7198; DTXSID30323956; MolPort-000-141-769; HMS3604B06; Phenol,4-(2-amino-4-thiazolyl)-; AC1L8637; KS-00000A4L; ZINC16951624; STK723345; SBB018017; BDBM50293592; KM0129; 5926AE; 4-(2-Aminothiazol-4-yl)phenol

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): 0

Molecular Weight (mw)

192.24

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H8N2OS
IUPAC Name: 4-(2-amino-1,3-thiazol-4-yl)phenol
Canonical SMILES: C1=CC(=CC=C1C2=CSC(=N2)N)O
InChI: InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)
InChIKey: QGSJYYIRAFRPIT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 346926
CAS Number: 57634-55-6
UNII: MLP0GI2196
DrugBank ID: DB07292
TTD ID: D01KOI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fructose-1,6-bisphosphatase (FBP)	TTWHDVK	F16P1_HUMAN ; F16P2_HUMAN	Inhibitor	[2]
Leukotriene A-4 hydrolase (LTA4H)	TTXZEAJ	LKHA4_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
Leukotriene A-4 hydrolase (LTA4H)	DTT	LTA4H	1.31E-48	-1.22	-2.21

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2	A library of novel allosteric inhibitors against fructose 1,6-bisphosphatase. Bioorg Med Chem. 2009 Jun 1;17(11):3916-22.