Zinc Substituted Heme C

Identification

Name
Zinc Substituted Heme C
Accession Number
DB04249  (EXPT01728)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 628.067
Monoisotopic: 626.187152174
Chemical Formula
C34H34N4O4Zn
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCytochrome cNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
131704274
PubChem Substance
46508051
HET
HES
PDB Entries
1m60

Clinical Trials

Clinical Trials
Not Available

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

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:39