Bilh 434
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Identification
- Generic Name
- Bilh 434
- DrugBank Accession Number
- DB04330
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 608.449
Monoisotopic: 607.037161459 - Chemical Formula
- C29H19Cl2N3O6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URegulatory protein E2 Not Available Human papillomavirus type 11 - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Indanes
- Sub Class
- Indanones
- Direct Parent
- Indanediones
- Alternative Parents
- Anilides / Aryl alkyl ketones / N-arylamides / Dichlorobenzenes / Aryl chlorides / Thiadiazoles / Oxolanes / Heteroaromatic compounds / Secondary carboxylic acid amides / Oxacyclic compounds show 9 more
- Substituents
- 1,2-dichlorobenzene / Aldehyde / Anilide / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl chloride / Aryl halide / Aryl ketone / Azacycle / Azole show 28 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- monocarboxylic acid, monocarboxylic acid amide, thiadiazoles, dichlorobenzene, oxaspiro compound, indanones (CHEBI:47113)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KNRVCCXHLSHTFW-HGPRPZRGSA-N
- InChI
- InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1
- IUPAC Name
- (2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-6-methyl-1,3-dioxo-4'-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1,3-dihydrospiro[indene-2,2'-oxolane]-3'-carboxylic acid
- SMILES
- [H][C@]1(O[C@@]2(C(=O)C3=C(C=C(C)C=C3)C2=O)[C@]([H])(C(O)=O)[C@]1([H])C(=O)NC1=CC=C(C=C1)C1=CSN=N1)C1=CC(Cl)=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287508
- PubChem Substance
- 46505529
- ChemSpider
- 4449872
- ZINC
- ZINC000058660884
- PDBe Ligand
- 434
- PDB Entries
- 1r6n
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 0.000742 mg/mL ALOGPS logP 5.06 ALOGPS logP 5.93 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 3.92 Chemaxon pKa (Strongest Basic) -0.45 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 135.55 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 152.6 m3·mol-1 Chemaxon Polarizability 59.07 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9892 Blood Brain Barrier - 0.6606 Caco-2 permeable - 0.6148 P-glycoprotein substrate Non-substrate 0.6624 P-glycoprotein inhibitor I Non-inhibitor 0.8649 P-glycoprotein inhibitor II Non-inhibitor 0.9457 Renal organic cation transporter Non-inhibitor 0.9468 CYP450 2C9 substrate Non-substrate 0.7666 CYP450 2D6 substrate Non-substrate 0.8337 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.591 CYP450 2C9 inhibitor Inhibitor 0.5416 CYP450 2D6 inhibitor Non-inhibitor 0.8183 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Non-inhibitor 0.5149 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7578 Ames test Non AMES toxic 0.6099 Carcinogenicity Non-carcinogens 0.655 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4133 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9967 hERG inhibition (predictor II) Non-inhibitor 0.8898
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 230.3642 predictedDeepCCS 1.0 (2019) [M+H]+ 232.15733 predictedDeepCCS 1.0 (2019) [M+Na]+ 238.18803 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsRegulatory protein E2
- Kind
- Protein
- Organism
- Human papillomavirus type 11
- Pharmacological action
- Unknown
- General Function
- Transcription factor activity, sequence-specific dna binding
- Specific Function
- Plays a role in the initiation of viral DNA replication. A dimer of E2 interacts with a dimer of E1 in order to improve specificity of E1 DNA binding activity. Once the complex recognizes and binds...
- Gene Name
- E2
- Uniprot ID
- P04015
- Uniprot Name
- Regulatory protein E2
- Molecular Weight
- 41709.06 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52