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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
DrugBank ID: DB12501
TTD ID: D05WCI
INTEDE ID: DR1847

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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.