Details of the Drug

General Information of Drug (ID: DM3V0HA)

Drug Name

FR230513

Synonyms

FR230513; 1-((1R)-1-(HYDROXYMETHYL)-3-(1-NAPHTHYL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE; 1ndy; AC1L9KR0; DB03572; 1-[(2R)-1-hydroxy-4-naphthalen-1-ylbutan-2-yl]imidazole-4-carboxamide; 1-[(2R)-1-hydroxy-4-(naphthalen-1-yl)butan-2-yl]imidazole-4-carboxamide; 1-[(1R)-1-(hydroxymethyl)-3-(1-naphthyl)propyl]imidazole-4-carboxamide; 1-[(1R)-1-(hydroxymethyl)-3-naphthalen-1-ylpropyl]-1H-imidazole-4-carboxamide; 1H-Imidazole-4-carboxamide, 1-[1-(hydroxymethyl)-3-(1-naphthalenyl)propyl]-

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)

309.4

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H19N3O2
IUPAC Name: 1-[(2R)-1-hydroxy-4-naphthalen-1-ylbutan-2-yl]imidazole-4-carboxamide
Canonical SMILES: C1=CC=C2C(=C1)C=CC=C2CC[C@H](CO)N3C=C(N=C3)C(=O)N
InChI: InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1
InChIKey: URGFTPMACWKJKU-OAHLLOKOSA-N

Cross-matching ID

PubChem CID: 447341
DrugBank ID: DB03572
TTD ID: D06QTC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine deaminase (ADA)	TTLP57V	ADA_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.