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Identification
NameVerdoheme
Accession NumberDB04803
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 549.421
Monoisotopic: 549.158907947
Chemical FormulaC30H29FeN4O3
InChI KeyQNHRNHLUNLNYAK-UHFFFAOYSA-M
InChI
InChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15H,1-3,10-11H2,4-7H3,(H2-,31,32,33,34,35,36);/q;+4/p-1
IUPAC Name
λ⁴-iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2λ⁴-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1³,⁶.1⁸,¹¹]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide
SMILES
[Fe+4].CC(=C)\C1=N\C=C/C2=C(CCC(O)=O)C(C)=C([N-]2)\C=C2/N=C(/[O+]=C3\[N-]\C(=C/1)C(C)=C3C=C)C(C)=C2C=C
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Heme oxygenase 1ProteinunknownNot AvailableHumanP09601 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7653
Blood Brain Barrier+0.8627
Caco-2 permeable-0.6377
P-glycoprotein substrateNon-substrate0.5882
P-glycoprotein inhibitor INon-inhibitor0.7757
P-glycoprotein inhibitor IINon-inhibitor0.9202
Renal organic cation transporterNon-inhibitor0.8736
CYP450 2C9 substrateNon-substrate0.8152
CYP450 2D6 substrateNon-substrate0.8196
CYP450 3A4 substrateSubstrate0.5542
CYP450 1A2 substrateInhibitor0.6062
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.8113
CYP450 2C19 inhibitorNon-inhibitor0.7171
CYP450 3A4 inhibitorNon-inhibitor0.6794
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8325
Ames testNon AMES toxic0.6427
CarcinogenicityNon-carcinogens0.8626
BiodegradationNot ready biodegradable0.5124
Rat acute toxicity2.5325 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9863
hERG inhibition (predictor II)Non-inhibitor0.9537
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00122 mg/mLALOGPS
logP6.06ALOGPS
logP7.26ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)3.76ChemAxon
pKa (Strongest Basic)4.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area102 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity149.89 m3·mol-1ChemAxon
Polarizability57.22 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentSubstituted pyrroles
Alternative Parents
Substituents
  • Substituted pyrrole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic transition metal salt
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Signal transducer activity
Specific Function:
Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed. Exhibits cytoprotective effects since excess of free heme sensitizes cells to undergo a...
Gene Name:
HMOX1
Uniprot ID:
P09601
Molecular Weight:
32818.345 Da
Comments
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Drug created on September 11, 2007 11:49 / Updated on August 17, 2016 12:24