Details of the Drug

General Information of Drug (ID: DMARZHU)

Drug Name

N4-(4-chlorobenzyl)-2,4-diaminobutanoylpiperidine

Synonyms

DNVZYSMOLXCOLY-HNNXBMFYSA-N; UAMC00039; CHEMBL98869; SCHEMBL6824340; GTPL6538; ZINC13561228; BDBM50146972; NCGC00379239-01; 1-[(S)-2-Amino-4-[(4-chlorobenzyl)amino]butyryl]piperidine; (S)-4-(4-chlorobenzylamino)-2-amino-1-(piperidin-1-yl)butan-1-one; (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-piperidin-1-ylbutan-1-one; 2-(S)-Amino-4-(4-chloro-benzylamino)-1-piperidin-1-yl-butan-1-one

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)

309.83

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H24ClN3O
IUPAC Name: (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-piperidin-1-ylbutan-1-one
Canonical SMILES: C1CCN(CC1)C(=O)[C@H](CCNCC2=CC=C(C=C2)Cl)N
InChI: InChI=1S/C16H24ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h4-7,15,19H,1-3,8-12,18H2/t15-/m0/s1
InChIKey: DNVZYSMOLXCOLY-HNNXBMFYSA-N

Cross-matching ID

PubChem CID: 11232124
TTD ID: D07ALM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dipeptidyl peptidase 4 (DPP-4)	TTDIGC1	DPP4_HUMAN	Inhibitor	[2]
Dipeptidyl-peptidase 7 (DPP7)	TTOYT5L	DPP2_HUMAN	Inhibitor	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Dipeptidyl peptidase 2 (DPP7)	OT0P5C6T	DPP2_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dipeptidyl peptidase 4 (DPP-4)	DTT	DPP4	9.54E-01	-0.27	-1.85

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 6538).
2	Synthesis and dipeptidyl peptidase inhibition of N-(4-substituted-2,4-diaminobutanoyl)piperidines. Bioorg Med Chem Lett. 2006 Sep 15;16(18):4777-9.
3	Dipeptidyl peptidase II and leukocyte cell death. Biochem Pharmacol. 2006 Jun 28;72(1):70-9.