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]
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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

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]

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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]
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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.".