Details of the Drug

General Information of Drug (ID: DMU5A2B)

Drug Name

4-(tert-butylamino)naphthalen-1-ol

Synonyms

CHEMBL568767; 4-(tert-butylamino)naphthalen-1-ol; SCHEMBL12599109

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)

215.29

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H17NO
IUPAC Name: 4-(tert-butylamino)naphthalen-1-ol
Canonical SMILES: CC(C)(C)NC1=CC=C(C2=CC=CC=C21)O
InChI: InChI=1S/C14H17NO/c1-14(2,3)15-12-8-9-13(16)11-7-5-4-6-10(11)12/h4-9,15-16H,1-3H3
InChIKey: YZPHFECVIINFFI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Rational design of indoleamine 2,3-dioxygenase inhibitors. J Med Chem. 2010 Feb 11;53(3):1172-89.