Details of the Drug

General Information of Drug (ID: DM7XW5Y)

Drug Name
ABT-384
Synonyms
ABT-384; UNII-R5TH77F919; CHEMBL222670; ABT 384; R5TH77F919; SCHEMBL231595; GTPL7357; ABT384; SCHEMBL20457214; BDBM50195291; DB12501; 868623-40-9; 4-{2-methyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-propionylamino}-adamantane-1-carboxylic acid amide
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Phase 2 [1]
Hepatitis C virus infection 1E51.1 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 493.6
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H34F3N5O2
IUPAC Name
4-[[2-methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide
Canonical SMILES
CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)N)N4CCN(CC4)C5=NC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)
InChIKey
CLHMYBJIOZXCEX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11670435
CAS Number
868623-40-9
UNII
R5TH77F919
DrugBank ID
DB12501
TTD ID
D05WCI
INTEDE ID
DR1847
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) 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: 7357).
2 Effect of ketoconazole on the pharmacokinetics of the 11beta-hydroxysteroid dehydrogenase type 1 inhibitor ABT-384 and its two active metabolites in healthy volunteers: population analysis of data from a drug-drug interaction study. Drug Metab Dispos. 2013 May;41(5):1035-45.