N-[(2S,3S)-4-[2-[(5S)-3a,4,5,6,7,7a-Hexahydro-1,3-benzodioxol-5-yl]ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-dimethoxy-4-phenylmethoxybenzamide
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Identification
- Generic Name
- N-[(2S,3S)-4-[2-[(5S)-3a,4,5,6,7,7a-Hexahydro-1,3-benzodioxol-5-yl]ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-dimethoxy-4-phenylmethoxybenzamide
- DrugBank Accession Number
- DB03063
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 805.9112
Monoisotopic: 805.357444867 - Chemical Formula
- C46H51N3O10
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPlasmepsin-2 Not Available Plasmodium falciparum - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PJQGNNQTZMYXOB-HAMMGQCISA-N
- InChI
- InChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36-,37-,38?,39?/m0/s1
- IUPAC Name
- N-[(2S,3S)-3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide
- SMILES
- COC1=CC(=CC(OC)=C1OCC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC[C@@H]1CCC2OCOC2C1)C(=O)CCN1C(=O)C2=CC=CC=C2C1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1lf3
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000988 mg/mL ALOGPS logP 4.85 ALOGPS logP 5.09 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 13.98 Chemaxon pKa (Strongest Basic) -0.74 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 153.17 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 219.47 m3·mol-1 Chemaxon Polarizability 87.18 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6371 Blood Brain Barrier - 0.9048 Caco-2 permeable - 0.7272 P-glycoprotein substrate Substrate 0.827 P-glycoprotein inhibitor I Non-inhibitor 0.6707 P-glycoprotein inhibitor II Non-inhibitor 0.6852 Renal organic cation transporter Non-inhibitor 0.7938 CYP450 2C9 substrate Non-substrate 0.8514 CYP450 2D6 substrate Non-substrate 0.8045 CYP450 3A4 substrate Substrate 0.6993 CYP450 1A2 substrate Non-inhibitor 0.8737 CYP450 2C9 inhibitor Non-inhibitor 0.8451 CYP450 2D6 inhibitor Non-inhibitor 0.7624 CYP450 2C19 inhibitor Non-inhibitor 0.7084 CYP450 3A4 inhibitor Inhibitor 0.8493 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8289 Ames test Non AMES toxic 0.732 Carcinogenicity Non-carcinogens 0.9249 Biodegradation Not ready biodegradable 0.8848 Rat acute toxicity 2.3166 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.939 hERG inhibition (predictor II) Inhibitor 0.6941
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsPlasmepsin-2
- Kind
- Protein
- Organism
- Plasmodium falciparum
- Pharmacological action
- Unknown
- General Function
- Aspartic-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P46925
- Uniprot Name
- Plasmepsin-2
- Molecular Weight
- 51489.41 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52