Zinc Substituted Heme C

Identification

Generic Name
Zinc Substituted Heme C
DrugBank Accession Number
DB04249
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 628.067
Monoisotopic: 626.187152174
Chemical Formula
C34H34N4O4Zn
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCytochrome cNot AvailableHumans
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
Adverseeffects
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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.
DrugInteraction
CarbamazepineZinc Substituted Heme C can cause a decrease in the absorption of Carbamazepine resulting in a reduced serum concentration and potentially a decrease in efficacy.
CeftibutenZinc Substituted Heme C can cause a decrease in the absorption of Ceftibuten resulting in a reduced serum concentration and potentially a decrease in efficacy.
CephalexinZinc Substituted Heme C can cause a decrease in the absorption of Cephalexin resulting in a reduced serum concentration and potentially a decrease in efficacy.
CinoxacinZinc Substituted Heme C can cause a decrease in the absorption of Cinoxacin resulting in a reduced serum concentration and potentially a decrease in efficacy.
CiprofloxacinZinc Substituted Heme C can cause a decrease in the absorption of Ciprofloxacin resulting in a reduced serum concentration and potentially a decrease in efficacy.
DeferasiroxZinc Substituted Heme C can cause a decrease in the absorption of Deferasirox resulting in a reduced serum concentration and potentially a decrease in efficacy.
DeferiproneZinc Substituted Heme C can cause a decrease in the absorption of Deferiprone resulting in a reduced serum concentration and potentially a decrease in efficacy.
DelafloxacinZinc Substituted Heme C can cause a decrease in the absorption of Delafloxacin resulting in a reduced serum concentration and potentially a decrease in efficacy.
DemeclocyclineZinc Substituted Heme C can cause a decrease in the absorption of Demeclocycline resulting in a reduced serum concentration and potentially a decrease in efficacy.
DolutegravirZinc Substituted Heme C can cause a decrease in the absorption of Dolutegravir resulting in a reduced serum concentration and potentially a decrease in efficacy.
Interactions
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Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OSHBEULYPOLYCE-DXQPMOBYSA-N
InChI
InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7+,22-8?,26-13-,29-14-,30-15-,31-16-;
IUPAC Name
λ⁴-zinc(4+) ion (19E)-5,9-bis(2-carboxyethyl)-14,19-diethylidene-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6,8,10,12,15,17-nonaene-21,22,23,24-tetraide
SMILES
[Zn+4].[H]\C(C)=C1\C(C)=C2[N-]\C\1=C([H])/C1=C(C)C(=C([H])C)\C([N-]1)=C([H])\C1=C(C)C(CCC(O)=O)=C([N-]1)\C([H])=C1/[N-]\C(=C/2\[H])C(C)=C1CCC(O)=O

References

General References
Not Available
PubChem Compound
131704274
PubChem Substance
46508051
ChemSpider
64873345
PDBe Ligand
HES
PDB Entries
1m60

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 Solubility0.00449 mg/mLALOGPS
logP5.33ALOGPS
logP-0.9ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.56ChemAxon
pKa (Strongest Basic)9.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area115.18 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity174.7 m3·mol-1ChemAxon
Polarizability66.32 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9637
Blood Brain Barrier+0.6117
Caco-2 permeable-0.5851
P-glycoprotein substrateSubstrate0.6874
P-glycoprotein inhibitor INon-inhibitor0.6149
P-glycoprotein inhibitor IINon-inhibitor0.8075
Renal organic cation transporterNon-inhibitor0.8815
CYP450 2C9 substrateNon-substrate0.7234
CYP450 2D6 substrateNon-substrate0.8258
CYP450 3A4 substrateSubstrate0.5911
CYP450 1A2 substrateInhibitor0.5234
CYP450 2C9 inhibitorNon-inhibitor0.695
CYP450 2D6 inhibitorNon-inhibitor0.7205
CYP450 2C19 inhibitorNon-inhibitor0.7609
CYP450 3A4 inhibitorNon-inhibitor0.7562
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6522
Ames testNon AMES toxic0.6283
CarcinogenicityNon-carcinogens0.9229
BiodegradationNot ready biodegradable0.9928
Rat acute toxicity2.6478 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9199
hERG inhibition (predictor II)Non-inhibitor0.8916
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Electron carrier protein. The oxidized form of the cytochrome c heme group can accept an electron from the heme group of the cytochrome c1 subunit of cytochrome reductase. Cytochrome c then transfe...
Gene Name
CYCS
Uniprot ID
P99999
Uniprot Name
Cytochrome c
Molecular Weight
11748.69 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]
  3. 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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52