Genz-10850
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Identification
- Generic Name
- Genz-10850
- DrugBank Accession Number
- DB04289
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 393.4803
Monoisotopic: 393.184112373 - Chemical Formula
- C26H23N3O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEnoyl-[acyl-carrier-protein] reductase [NADH] Not Available Mycobacterium tuberculosis - 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. View sample adverse effects data in our new Data Library!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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Fluorenes
- Sub Class
- Not Available
- Direct Parent
- Fluorenes
- Alternative Parents
- Indolecarboxamides and derivatives / Indoles / N-alkylpiperazines / Aralkylamines / Tertiary carboxylic acid amides / Pyrroles / Heteroaromatic compounds / Trialkylamines / Amino acids and derivatives / Azacyclic compounds show 4 more
- Substituents
- 1,4-diazinane / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Carboxamide group / Carboxylic acid derivative / Fluorene / Heteroaromatic compound show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YYMZSGIXLQPFAC-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2
- IUPAC Name
- 5-[4-(9H-fluoren-9-yl)piperazine-1-carbonyl]-1H-indole
- SMILES
- O=C(N1CCN(CC1)C1C2=CC=CC=C2C2=CC=CC=C12)C1=CC2=C(NC=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447767
- PubChem Substance
- 46505964
- ChemSpider
- 394767
- BindingDB
- 25796
- ChEMBL
- CHEMBL216579
- ZINC
- ZINC000021289745
- PDBe Ligand
- GEQ
- PDB Entries
- 1p44
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 0.00805 mg/mL ALOGPS logP 4.07 ALOGPS logP 4.4 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 15.91 Chemaxon pKa (Strongest Basic) 7.21 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 39.34 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 120.04 m3·mol-1 Chemaxon Polarizability 44.29 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9971 Blood Brain Barrier + 0.9907 Caco-2 permeable + 0.5156 P-glycoprotein substrate Substrate 0.5961 P-glycoprotein inhibitor I Inhibitor 0.6555 P-glycoprotein inhibitor II Inhibitor 0.6675 Renal organic cation transporter Inhibitor 0.629 CYP450 2C9 substrate Non-substrate 0.8475 CYP450 2D6 substrate Substrate 0.6052 CYP450 3A4 substrate Substrate 0.5845 CYP450 1A2 substrate Inhibitor 0.5475 CYP450 2C9 inhibitor Inhibitor 0.6165 CYP450 2D6 inhibitor Inhibitor 0.6785 CYP450 2C19 inhibitor Inhibitor 0.9373 CYP450 3A4 inhibitor Inhibitor 0.6129 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9573 Ames test Non AMES toxic 0.7642 Carcinogenicity Non-carcinogens 0.9372 Biodegradation Not ready biodegradable 0.9615 Rat acute toxicity 2.6913 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8913 hERG inhibition (predictor II) Inhibitor 0.794
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-0b9146a5736e6ca40296 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0169000000-b9b297df6d5a3a6e8205 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-62709f23d854739fbbde Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0209000000-669851cf1d1e6925c237 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-0947000000-b8466a8ffc2f96d5c315 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0931000000-9315776bd0e03069cc4f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.08568 predictedDeepCCS 1.0 (2019) [M+H]+ 191.44368 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.1418 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Enoyl-ACP reductase of the type II fatty acid syntase (FAS-II) system, which is involved in the biosynthesis of mycolic acids, a major component of mycobacterial cell walls (PubMed:25227413). Catalyzes the NADH-dependent reduction of the double bond of 2-trans-enoyl-[acyl-carrier protein], an essential step in the fatty acid elongation cycle of the FAS-II pathway (PubMed:7599116). Shows preference for long-chain fatty acyl thioester substrates (>C16), and can also use 2-trans-enoyl-CoAs as alternative substrates (PubMed:7599116). The mycobacterial FAS-II system utilizes the products of the FAS-I system as primers to extend fatty acyl chain lengths up to C56, forming the meromycolate chain that serves as the precursor for final mycolic acids (PubMed:25227413).
- Specific Function
- Enoyl-[acyl-carrier-protein] reductase (nadh) activity
- Gene Name
- inhA
- Uniprot ID
- P9WGR1
- Uniprot Name
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- Molecular Weight
- 28527.55 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52