Dimethyl Propionate Ester Heme

Identification

Name
Dimethyl Propionate Ester Heme
Accession Number
DB04009  (EXPT01714)
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: 644.54
Monoisotopic: 644.208597793
Chemical Formula
C36H36FeN4O4
InChI Key
BKKVXUGDBLTOLY-YPFLCKFZSA-N
InChI
InChI=1S/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-4;+4/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-;
IUPAC Name
methyl 3-[(1R)-9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoate
SMILES
COC(=O)CCC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5N6C(=CC7=C(C)C(CCC(=O)OC)=C8C=C1N2[Fe@@]6(N78)N34)C(C)=C5C=C

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCytochrome b5Not 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
11963944
PubChem Substance
46505974
ChemSpider
10142165
PDBe Ligand
HDM
PDB Entries
1mny

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 Solubility0.235 mg/mLALOGPS
logP4.38ALOGPS
logP8.23ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.32 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity179.31 m3·mol-1ChemAxon
Polarizability74.18 Å3ChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9308
Blood Brain Barrier+0.8706
Caco-2 permeable-0.5233
P-glycoprotein substrateSubstrate0.5269
P-glycoprotein inhibitor IInhibitor0.8107
P-glycoprotein inhibitor IIInhibitor0.6244
Renal organic cation transporterNon-inhibitor0.7755
CYP450 2C9 substrateNon-substrate0.7346
CYP450 2D6 substrateNon-substrate0.8194
CYP450 3A4 substrateSubstrate0.6472
CYP450 1A2 substrateNon-inhibitor0.5313
CYP450 2C9 inhibitorNon-inhibitor0.6264
CYP450 2D6 inhibitorNon-inhibitor0.8109
CYP450 2C19 inhibitorNon-inhibitor0.6072
CYP450 3A4 inhibitorNon-inhibitor0.5846
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.756
Ames testNon AMES toxic0.6063
CarcinogenicityNon-carcinogens0.9157
BiodegradationNot ready biodegradable0.9963
Rat acute toxicity2.7694 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8645
hERG inhibition (predictor II)Non-inhibitor0.9117
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Cytochrome b5 is a membrane bound hemoprotein which function as an electron carrier for several membrane bound oxygenases.
Gene Name
CYB5A
Uniprot ID
P00167
Uniprot Name
Cytochrome b5
Molecular Weight
15329.985 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 March 01, 2020 19:17

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