Dihematoporphyrin ether

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Dihematoporphyrin ether
DrugBank Accession Number
DB15351
Background

Dihematoporphyrin ether is under investigation in clinical trial NCT00118222 (High Light and Low Light Dose PDT in Glioma).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 1179.385
Monoisotopic: 1178.547705235
Chemical Formula
C68H74N8O11
Synonyms
  • bis-1-(8-(1-hydroxyethyl)deuteroporphyrin-3-yl)ethyl ether
  • DHP ether
  • Dihematoporphyrin ether

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.
DrugInteraction
AmbroxolThe risk or severity of methemoglobinemia can be increased when Dihematoporphyrin ether is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Dihematoporphyrin ether is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Dihematoporphyrin ether is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Dihematoporphyrin ether is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Dihematoporphyrin ether is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
625J2HS54G
CAS number
97067-70-4
InChI Key
VAYJWFGRGMQINH-STKOUIOXSA-N
InChI
InChI=1S/C68H74N8O11/c1-29-41(13-17-61(79)80)53-28-56-44(16-20-64(85)86)32(4)48(72-56)24-59-68(36(8)52(76-59)25-58-65(37(9)77)33(5)49(73-58)21-45(29)69-53)40(12)87-39(11)67-35(7)50-22-46-30(2)42(14-18-62(81)82)54(70-46)27-55-43(15-19-63(83)84)31(3)47(71-55)23-57-66(38(10)78)34(6)51(74-57)26-60(67)75-50/h21-28,37-40,71-73,75,77-78H,13-20H2,1-12H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86)/b45-21-,46-22-,47-23-,48-24-,49-21-,50-22-,51-26-,52-25-,53-28-,54-27-,55-27-,56-28-,57-23-,58-25-,59-24-,60-26-
IUPAC Name
3-[15-(1-{1-[10,14-bis(2-carboxyethyl)-19-(1-hydroxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-10-(1-hydroxyethyl)-5,9,14,19-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
CC(O)C1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C(C)OC(C)C1=C2NC(\C=C4/N=C(/C=C5\N\C(=C/C6=N/C(=C\2)/C(C)=C6C(C)O)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)=C1C)/C(CCC(O)=O)=C3C

References

General References
Not Available
RxNav
23066

Clinical Trials

Clinical Trials

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0208 mg/mLALOGPS
logP4.79ALOGPS
logP10.13Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.45Chemaxon
pKa (Strongest Basic)5.36Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area313.61 Å2Chemaxon
Rotatable Bond Count18Chemaxon
Refractivity330.31 m3·mol-1Chemaxon
Polarizability139.89 Å3Chemaxon
Number of Rings10Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900020000-5c8bb799359db9602b5e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-066r-1900031000-fc8f68f4bccff2e48eed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0900062000-a204285b94ad4dd30af2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-5900021000-57ec2cf5290c2e045290
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0wp0-0900050000-f95a745515dae4fe0c67
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-4900011000-8250990a87d2d3f0a2e0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-365.22937
predicted
DeepCCS 1.0 (2019)
[M+H]+366.9531
predicted
DeepCCS 1.0 (2019)
[M+Na]+373.28204
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 15:18 / Updated at March 18, 2024 19:36