NAV

Methyl bacteriopurpurinimide

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

Identification

Generic Name
Methyl bacteriopurpurinimide
DrugBank Accession Number
DB17134
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 709.932
Monoisotopic: 709.420319891
Chemical Formula
C42H55N5O5
Synonyms
  • 3-(1-butyloxy)ethyl-3-deacetyl-bacteriopurpurin-18-n-butylimide methyl ester
  • 9,12-imino-2,21-metheno-7,4:14,17-dinitrilo-4h-pyrido(4,3-b)azacyclononadecine-16-propanoic acid, 10-(1-butoxyethyl)-19-butyl-5-ethyl-1,5,6,15,16,18,19,20-octahydro-6,11,15,22-tetramethyl-18,20-dioxo-, (5r,6r,15s,16s)-
  • Bacteriopurpurinimide-methyl ester
  • Photobac
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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

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
E7DBJ0SBC7
CAS number
2044523-17-1
InChI Key
PPYDAYHKDYWTBT-JBKJMLRISA-N
InChI
InChI=1S/C42H55N5O5/c1-10-13-17-47-41(49)37-25(7)32-20-33-27(12-3)22(4)29(43-33)21-34-36(26(8)52-18-14-11-2)24(6)31(44-34)19-30-23(5)28(15-16-35(48)51-9)39(45-30)38(42(47)50)40(37)46-32/h19-23,26-28,44,46H,10-18H2,1-9H3/b29-21-,30-19+,31-19-,32-20-,33-20-,34-21-,39-38-/t22-,23+,26?,27-,28+/m1/s1
IUPAC Name
methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentaazahexacyclo[19.2.1.1^{6,9}.1^{11,14}.1^{16,19}.0^{2,7}]heptacosa-1,6,9(27),10,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate
SMILES
CCCCOC(C)C1=C(C)/C2=C/C3=N/C(/[C@@H](CCC(=O)OC)[C@@H]3C)=C3/C4=C(C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)[C@H](C)[C@H]4CC)C(=O)N(CCCC)C3=O

References

General References
Not Available
Not Available

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1RecruitingTreatmentGlioblastoma Multiforme (GBM) of the Brain / Glioma, Sarcomatous1

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 Solubility0.0046 mg/mLALOGPS
logP6.74ALOGPS
logP8.29Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.67Chemaxon
pKa (Strongest Basic)6.32Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area130.27 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity203.79 m3·mol-1Chemaxon
Polarizability84.7 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at November 18, 2022 21:09 / Updated at January 16, 2023 09:34