Details of the Drug

General Information of Drug (ID: DMFW860)

Drug Name
ABT-450
Indication
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 765.9
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 2: low solubility and high permeability [2]
Clearance
The drug present in the plasma can be removed from the body at the rate of 5.74 mL/min/kg [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 8.71 hours [3]
Unbound Fraction
The unbound fraction of drug in plasma is 0.022% [3]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 1.37 L/kg [3]
Chemical Identifiers
Formula
C40H43N7O7S
IUPAC Name
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
Canonical SMILES
CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8
InChI
InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1
InChIKey
UAUIUKWPKRJZJV-QPLHLKROSA-N
Cross-matching ID
PubChem CID
45110509
CAS Number
1216941-48-8
TTD ID
D07OHT
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Protease (HIV PR) TT5FNQT POL_HV1B1 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from ABT-450 (Comorbidity)
DDI Drug Name DDI Drug ID Severity Mechanism Comorbidity REF
Ag-221 DMS0ZBI Moderate Decreased clearance of ABT-450 due to the transporter inhibition by Ag-221. BCR-ABL1-negative chronic myeloid leukaemia [2A41] [4]
Esterified estrogens DM9KZDO Major Decreased metabolism of ABT-450 caused by Esterified estrogens mediated inhibition of UGT. Breast cancer [2C60-2C6Y] [5]
Bempedoic acid DM1CI9R Moderate Decreased clearance of ABT-450 due to the transporter inhibition by Bempedoic acid. Hyper-lipoproteinaemia [5C80] [6]
Pitolisant DM8RFNJ Moderate Increased metabolism of ABT-450 caused by Pitolisant mediated induction of CYP450 enzyme. Somnolence [MG42] [7]

References

1 Clinical pipeline report, company report or official report of Abbott Laboratories (2011)
2 BDDCS predictions, self-correcting aspects of BDDCS assignments, BDDCS assignment corrections, and classification for more than 175 additional drugs
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 Cerner Multum, Inc. "Australian Product Information.".
5 Product Information. Norvir (ritonavir). Abbott Pharmaceutical, Abbott Park, IL.
6 Product Information. Mavyret (glecaprevir-pibrentasvir). Abbott Pharmaceutical, Abbott Park, IL.
7 Cerner Multum, Inc. "UK Summary of Product Characteristics.".