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CL-315555

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Data Packages
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Identification

Generic Name
CL-315555
DrugBank Accession Number
DB18757
Background

CL-315555 is the C isomer of Verteporfin.

Type
Small Molecule
Groups
Approved
Structure
Similar Structures
Weight
Average: 718.7942
Monoisotopic: 718.30026434
Chemical Formula
C41H42N4O8
Synonyms
  • 23h,25h-benzo(b)porphine-9,13-dipropanoic acid, 18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-, 9-monomethyl ester, trans-
  • Bpd-ma(sub c)
  • Verteporfin c isomer
  • Verteporfin-mac
External IDs
  • CL-315555
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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
WU713D62N9
CAS number
133513-12-9
InChI Key
YTZALCGQUPRCGW-MXVXOLGGSA-N
InChI
InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/t38-,41-/m0/s1
IUPAC Name
3-[(23S,24R)-14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid
SMILES
COC(=O)CCC1=C2NC(C=C3N=C(C=C4NC(=CC5=NC(=C2)C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C

References

General References
Not Available
Not Available

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0136 mg/mLALOGPS
logP5.02ALOGPS
logP6.33Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.18Chemaxon
pKa (Strongest Basic)4.86Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area173.56 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity199.08 m3·mol-1Chemaxon
Polarizability81.21 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
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-0000009100-05724e5635afe0a1d745
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00p0-0000009200-6affa5a3446657279dfe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1000009000-2afa9c49c522197aa37b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zov-0000019100-54f9a91f936310e1a976
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000009000-fb6e8ff3045d0426a1fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000039000-a0bcdf58f3205417c677
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0292-0000079100-251997920c0448b8592c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-266.8122286
predicted
DarkChem Lite v0.1.0
[M-H]-260.11453
predicted
DeepCCS 1.0 (2019)
[M+H]+265.9565286
predicted
DarkChem Lite v0.1.0
[M+H]+262.2612
predicted
DeepCCS 1.0 (2019)
[M+Na]+266.9706286
predicted
DarkChem Lite v0.1.0
[M+Na]+268.45
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2024 20:10 / Updated at June 19, 2024 15:13