NAV

5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine

Identification

Generic Name
5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine
DrugBank Accession Number
DB01999
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 939.02
Monoisotopic: 938.105605332
Chemical Formula
C44H34N4O12S4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OVPFWIRROXFHGQ-LWQDQPMZSA-J
InChI
InChI=1S/C44H38N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45,48-60H/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
IUPAC Name
[4-(17-{4-[dihydroxy(oxido)-lambda4-sulfanyl]phenyl}-7,12-bis[4-(trihydroxy-lambda4-sulfanyl)phenyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl)phenyl]-lambda4-sulfanetris(olate)
SMILES
OS(O)(O)C1=CC=C(C=C1)C-1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\-1N2)C1=CC=C(C=C1)S(O)(O)O)C1=CC=C(C=C1)S([O-])([O-])[O-])\C1=CC=C(C=C1)S(O)(O)[O-]

References

General References
Not Available
PubChem Compound
131704186
PubChem Substance
46505956
ChemSpider
25058432
PDBe Ligand
SFP
PDB Entries
1jn2 / 1pxd / 1rir / 1rit

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
logP7.26Chemaxon
pKa (Strongest Acidic)14.04Chemaxon
pKa (Strongest Basic)5.12Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area311.44 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity239.98 m3·mol-1Chemaxon
Polarizability99.34 Å3Chemaxon
Number of Rings9Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6998
Blood Brain Barrier+0.6037
Caco-2 permeable-0.592
P-glycoprotein substrateNon-substrate0.7025
P-glycoprotein inhibitor INon-inhibitor0.8262
P-glycoprotein inhibitor IINon-inhibitor0.8145
Renal organic cation transporterNon-inhibitor0.717
CYP450 2C9 substrateNon-substrate0.6818
CYP450 2D6 substrateNon-substrate0.7896
CYP450 3A4 substrateNon-substrate0.6152
CYP450 1A2 substrateNon-inhibitor0.5875
CYP450 2C9 inhibitorNon-inhibitor0.6384
CYP450 2D6 inhibitorNon-inhibitor0.8387
CYP450 2C19 inhibitorNon-inhibitor0.61
CYP450 3A4 inhibitorNon-inhibitor0.9011
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5903
Ames testNon AMES toxic0.6092
CarcinogenicityCarcinogens 0.6235
BiodegradationNot ready biodegradable0.9629
Rat acute toxicity2.5002 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9744
hERG inhibition (predictor II)Non-inhibitor0.8075
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-285.11844
predicted
DeepCCS 1.0 (2019)
[M+H]+286.94333
predicted
DeepCCS 1.0 (2019)
[M+Na]+292.90164
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52