Protoporphyrin Ix Containing Co

Identification

Name
Protoporphyrin Ix Containing Co
Accession Number
DB02110  (EXPT00984)
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: 619.5755
Monoisotopic: 619.175555726
Chemical Formula
C34H32CoN4O4
InChI Key
LUAOCUVKTZELFQ-RGGAHWMASA-N
InChI
InChI=1S/C34H32N4O4.Co/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,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
IUPAC Name
3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-cobaltaoctacyclo[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]propanoic acid
SMILES
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5N6C(=CC7=C(C=C)C(C)=C8C=C1N2[Co]6(N34)N78)C(C)=C5C=C

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProstaglandin G/H synthase 1Not AvailableHuman
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
11967905
PubChem Substance
46508124
HET
COH

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 Solubility0.369 mg/mLALOGPS
logP4.12ALOGPS
logP7.37ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.72ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.32 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity169.77 m3·mol-1ChemAxon
Polarizability68.25 Å3ChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7947
Blood Brain Barrier+0.5149
Caco-2 permeable-0.595
P-glycoprotein substrateSubstrate0.6856
P-glycoprotein inhibitor INon-inhibitor0.5819
P-glycoprotein inhibitor IINon-inhibitor0.6229
Renal organic cation transporterNon-inhibitor0.7966
CYP450 2C9 substrateNon-substrate0.7274
CYP450 2D6 substrateNon-substrate0.8151
CYP450 3A4 substrateSubstrate0.5969
CYP450 1A2 substrateInhibitor0.6453
CYP450 2C9 inhibitorNon-inhibitor0.7534
CYP450 2D6 inhibitorNon-inhibitor0.5261
CYP450 2C19 inhibitorNon-inhibitor0.7837
CYP450 3A4 inhibitorNon-inhibitor0.7436
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7073
Ames testNon AMES toxic0.6008
CarcinogenicityNon-carcinogens0.8861
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6622 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9152
hERG inhibition (predictor II)Non-inhibitor0.8951
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
Human
Pharmacological action
Unknown
General Function
Prostaglandin-endoperoxide synthase activity
Specific Function
Converts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Involved in the constitutive production of prostanoids in particular in the stomach and platelets. In gas...
Gene Name
PTGS1
Uniprot ID
P23219
Uniprot Name
Prostaglandin G/H synthase 1
Molecular Weight
68685.82 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]
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 03:09