Bilh 434

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

Reduce drug development failure rates
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
URegulatory protein E2Not AvailableHuman 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
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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
PubChem Compound
5287508
PubChem Substance
46505529
ChemSpider
4449872
ZINC
ZINC000058660884
PDBe Ligand
434
PDB Entries
1r6n

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.000742 mg/mLALOGPS
logP5.06ALOGPS
logP5.93Chemaxon
logS-5.9ALOGPS
pKa (Strongest Acidic)3.92Chemaxon
pKa (Strongest Basic)-0.45Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area135.55 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity152.6 m3·mol-1Chemaxon
Polarizability59.07 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9892
Blood Brain Barrier-0.6606
Caco-2 permeable-0.6148
P-glycoprotein substrateNon-substrate0.6624
P-glycoprotein inhibitor INon-inhibitor0.8649
P-glycoprotein inhibitor IINon-inhibitor0.9457
Renal organic cation transporterNon-inhibitor0.9468
CYP450 2C9 substrateNon-substrate0.7666
CYP450 2D6 substrateNon-substrate0.8337
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.591
CYP450 2C9 inhibitorInhibitor0.5416
CYP450 2D6 inhibitorNon-inhibitor0.8183
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.5149
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7578
Ames testNon AMES toxic0.6099
CarcinogenicityNon-carcinogens0.655
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4133 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9967
hERG inhibition (predictor II)Non-inhibitor0.8898
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0000849000-dd2894df4a2e30dd7d12
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-0000097000-20c2039080bca0f8d36b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-0100194000-4a1a2f7f78a22f5b78fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06vi-1011192000-ec38c2730fb894533a0c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0001090000-bfcfa3efcfa2e4496601
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0560-3302490000-491c3e1eb8d5cd5054a6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-230.3642
predicted
DeepCCS 1.0 (2019)
[M+H]+232.15733
predicted
DeepCCS 1.0 (2019)
[M+Na]+238.18803
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52