Details of the Drug

General Information of Drug (ID: DM7AHNF)

Drug Name

iodoaminopotentidine

Synonyms

I-APT; CHEMBL72193; 126632-01-7; 4-amino-N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide; AC1L492K; GTPL1232; DTXSID40155260; BDBM50406642; N-(2-(4-Amino-3-iodobenzamido)ethyl)-N'-cyano-N''(3-(3-(1-piperidinylmethyl)phenoxy)propyl)guanidine; L000314; Benzamide, 4-amino-N-(2-(((cyanoamino)((3-(3-(1-piperidinylmethyl)phenoxy)propyl)amino)methylene)amino)ethyl)-3-iodo-

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

603.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C26H34IN7O2
IUPAC Name: 4-amino-N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide
Canonical SMILES: C1CCN(CC1)CC2=CC(=CC=C2)OCCCN=C(NCCNC(=O)C3=CC(=C(C=C3)N)I)NC#N
InChI: InChI=1S/C26H34IN7O2/c27-23-17-21(8-9-24(23)29)25(35)30-11-12-32-26(33-19-28)31-10-5-15-36-22-7-4-6-20(16-22)18-34-13-2-1-3-14-34/h4,6-9,16-17H,1-3,5,10-15,18,29H2,(H,30,35)(H2,31,32,33)
InChIKey: VJTYCMQYDRXNNY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 181461
CAS Number: 126632-01-7
TTD ID: D0Z9WK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H2 receptor (H2R)	TTQHJ1K	HRH2_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1232).
2	Heterologous expression of rat epitope-tagged histamine H2 receptors in insect Sf9 cells. Br J Pharmacol. 1997 Nov;122(5):867-74.