NAV

Coproporphyrin I

Identification

Generic Name
Coproporphyrin I
DrugBank Accession Number
DB03727
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 654.7089
Monoisotopic: 654.268964212
Chemical Formula
C36H38N4O8
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UUroporphyrinogen decarboxylaseNot 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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
BW4SWA9YWC
CAS number
Not Available
InChI Key
VORBHEGMEBOMMB-JRHDEHKPSA-N
InChI
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-
IUPAC Name
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid
SMILES
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3C

References

General References
Not Available
Human Metabolome Database
HMDB0000643
KEGG Compound
C05769
PubChem Compound
68271
PubChem Substance
46508056
ChemSpider
16736701
ChEBI
28421
PDBe Ligand
1CP

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 Solubility0.0309 mg/mLALOGPS
logP2.53ALOGPS
logP4.89Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)4.02Chemaxon
pKa (Strongest Basic)5.28Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area206.56 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity176.26 m3·mol-1Chemaxon
Polarizability74.04 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6451
Blood Brain Barrier+0.5266
Caco-2 permeable-0.7329
P-glycoprotein substrateSubstrate0.5913
P-glycoprotein inhibitor INon-inhibitor0.9249
P-glycoprotein inhibitor IINon-inhibitor0.9142
Renal organic cation transporterNon-inhibitor0.8865
CYP450 2C9 substrateNon-substrate0.7881
CYP450 2D6 substrateNon-substrate0.8374
CYP450 3A4 substrateNon-substrate0.5507
CYP450 1A2 substrateNon-inhibitor0.6181
CYP450 2C9 inhibitorNon-inhibitor0.8409
CYP450 2D6 inhibitorNon-inhibitor0.9245
CYP450 2C19 inhibitorNon-inhibitor0.8905
CYP450 3A4 inhibitorNon-inhibitor0.9546
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9661
Ames testNon AMES toxic0.8623
CarcinogenicityNon-carcinogens0.9338
BiodegradationNot ready biodegradable0.759
Rat acute toxicity2.5108 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9795
hERG inhibition (predictor II)Non-inhibitor0.9091
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-MSsplash10-052g-2000069000-b0400ff816c8bb479aa9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0000009000-baa50d64a3ccc2c84638
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000019000-0d7f2780aabc395686ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05n0-0000019000-396a279d278172497bb9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02ti-0000093000-60f63d3fdcdc9be3e7d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-07be-0000092000-c063b7eca4663b4b8018
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000090000-ca08604bf1ceba2e3722
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-251.1622507
predicted
DarkChem Lite v0.1.0
[M-H]-279.6698507
predicted
DarkChem Lite v0.1.0
[M-H]-264.24142
predicted
DeepCCS 1.0 (2019)
[M+H]+250.6227507
predicted
DarkChem Lite v0.1.0
[M+H]+276.2158507
predicted
DarkChem Lite v0.1.0
[M+H]+266.0703
predicted
DeepCCS 1.0 (2019)
[M+Na]+250.8450507
predicted
DarkChem Lite v0.1.0
[M+Na]+276.2388507
predicted
DarkChem Lite v0.1.0
[M+Na]+271.69662
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Uroporphyrinogen decarboxylase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Uroporphyrinogen decarboxylase activity
Specific Function
Catalyzes the decarboxylation of four acetate groups of uroporphyrinogen-III to yield coproporphyrinogen-III.
Gene Name
UROD
Uniprot ID
P06132
Uniprot Name
Uroporphyrinogen decarboxylase
Molecular Weight
40786.58 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