Details of the Drug

General Information of Drug (ID: DM6UWVB)

Drug Name

FR117016

Synonyms

FR117016; CHEMBL93647; 2-(4-{5-[(1H-1,3-benzodiazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine; N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL)-1,3-THIAZOL-2-YL)GUANIDINE; 1ndv; 2-(4-{5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine; 2-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]guanidine; AC1L9KQW; BDBM22918; BDBM50170632; DB02616; FR0; N-(4-{5-[(1H-Benzoimidazol-2-ylamino)-methyl]-thiophen-2-yl}-thiazol-2-yl)-guanidine

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)

369.5

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H15N7S2
IUPAC Name: 2-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]guanidine
Canonical SMILES: C1=CC=C2C(=C1)NC(=N2)NCC3=CC=C(S3)C4=CSC(=N4)N=C(N)N
InChI: InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)
InChIKey: CKJGKHXCUDWFDC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 447339
DrugBank ID: DB02616
TTD ID: D04GWR

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.