Details of the Drug

General Information of Drug (ID: DM6AYDL)

Drug Name
2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One
Synonyms
CHEMBL16709; 54124-67-3; AC1NBNWM; 2-amino-3-methyl-1-(1-pyrrolidinyl)-1-Butanone; SCHEMBL1951493; CTK8J1465; MolPort-004-338-106; ALBB-022686; BDBM50118952; AKOS016347010; AKOS000180650; 1-Pyrrolizino-2-amino-3-methyl-1-butanone; DB-071796; FT-0723537; 2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one; F2147-1598; [(1S)-2-methyl-1-(pyrrolidin-1-ylcarbonyl)propyl]amine; 3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-amine hydrochloride; [2-Methyl-1-(pyrrolidin-1-ylcarbonyl)propyl]amine hydrochloride
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 170.25
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C9H18N2O
IUPAC Name
(2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one
Canonical SMILES
CC(C)[C@@H](C(=O)N1CCCC1)N
InChI
InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1
InChIKey
IHBAVXVTGLANPI-QMMMGPOBSA-N
Cross-matching ID
PubChem CID
447256
CAS Number
54164-07-7
DrugBank ID
DB01884
TTD ID
D0L9XR

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 [1]
Molecular Interaction Atlas (MIA) 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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.