Details of the Drug

General Information of Drug (ID: DMQ9ODG)

Drug Name

2-(cycloheptylamino)-2-oxoethyl 2-aminonicotinate

Synonyms

CHEMBL550694; AC1P0KT3; MLS002166893; 2-(cycloheptylamino)-2-oxoethyl 2-aminonicotinate; MolPort-004-113-473; HMS3049I09; ZINC25561600; BDBM50295159; AKOS033614947; MCULE-1392821852; SMR001249231; SR-01000074735; SR-01000074735-1; Z18385694; (cycloheptylcarbamoyl)methyl 2-aminopyridine-3-carboxylate; [2-(cycloheptylamino)-2-oxoethyl] 2-aminopyridine-3-carboxylate

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)

291.35

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C15H21N3O3
IUPAC Name: [2-(cycloheptylamino)-2-oxoethyl] 2-aminopyridine-3-carboxylate
Canonical SMILES: C1CCCC(CC1)NC(=O)COC(=O)C2=C(N=CC=C2)N
InChI: InChI=1S/C15H21N3O3/c16-14-12(8-5-9-17-14)15(20)21-10-13(19)18-11-6-3-1-2-4-7-11/h5,8-9,11H,1-4,6-7,10H2,(H2,16,17)(H,18,19)
InChIKey: YLZFUORCIVHHHD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 8147464
TTD ID: D09BXH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Trypanosoma Cruzipain (Trypano CYSP)	TTEAID7	CYSP_TRYCR	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Divergent modes of enzyme inhibition in a homologous structure-activity series. J Med Chem. 2009 Aug 27;52(16):5005-8.