Dihematoporphyrin ether

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

Identification

Generic Name

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

Similar Structures

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

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Pharmacology

Indication: Not Available
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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
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Toxicity: Not Available
Pathways: Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">: Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">

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.

Drug	Interaction
Integrate drug-drug interactions in your software
Ambroxol	The risk or severity of methemoglobinemia can be increased when Dihematoporphyrin ether is combined with Ambroxol.
Articaine	The risk or severity of methemoglobinemia can be increased when Dihematoporphyrin ether is combined with Articaine.
Benzocaine	The risk or severity of methemoglobinemia can be increased when Dihematoporphyrin ether is combined with Benzocaine.
Benzyl alcohol	The risk or severity of methemoglobinemia can be increased when Dihematoporphyrin ether is combined with Benzyl alcohol.
Bupivacaine	The risk or severity of methemoglobinemia can be increased when Dihematoporphyrin ether is combined with Bupivacaine.

Food Interactions

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

External Links

RxNav: 23066

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">

Phase	Status	Purpose	Conditions	Count
3	Completed	Treatment	Brain and Central Nervous System Tumors	1
2	Terminated	Treatment	Recurrent Laryngeal Squamous Cell Carcinoma / Recurrent Metastatic Squamous Cell Carcinoma in the Neck With Occult Primary / Recurrent Oropharyngeal Squamous Cell Carcinoma / Recurrent Squamous Cell Carcinoma of the Lip and Oral Cavity / Recurrent Verrucous Carcinoma of the Larynx / Recurrent Verrucous Carcinoma of the Oral Cavity / Tongue Carcinoma	1
1	Active Not Recruiting	Treatment	Malignant Pleural Mesothelioma (MPM) / Non-Small Cell Lung Carcinoma / Pleural disorders	1
Not Available	Withdrawn	Treatment	Stage III Malignant Mesothelioma / Stage IIIB Non-Small Cell Lung Cancer / Stage IV Malignant Mesothelioma / Stage IV Non-small Cell Lung Cancer (NSCLC)	1

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

Property	Value	Source
Water Solubility	0.0208 mg/mL	ALOGPS
logP	4.79	ALOGPS
logP	10.13	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.45	Chemaxon
pKa (Strongest Basic)	5.36	Chemaxon
Physiological Charge	-4	Chemaxon
Hydrogen Acceptor Count	15	Chemaxon
Hydrogen Donor Count	10	Chemaxon
Polar Surface Area	313.61 Å²	Chemaxon
Rotatable Bond Count	18	Chemaxon
Refractivity	330.31 m³·mol^-1	Chemaxon
Polarizability	139.89 Å³	Chemaxon
Number of Rings	10	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900020000-5c8bb799359db9602b5e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-066r-1900031000-fc8f68f4bccff2e48eed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0900062000-a204285b94ad4dd30af2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aor-5900021000-57ec2cf5290c2e045290
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0wp0-0900050000-f95a745515dae4fe0c67
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014r-4900011000-8250990a87d2d3f0a2e0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[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 February 21, 2024 02:33

Dihematoporphyrin ether

Identification

Structure for Dihematoporphyrin ether (DB15351)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)