NAV

PM-060184

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

Identification

Generic Name
PM-060184
DrugBank Accession Number
DB13137
Background

PM060184 has been used in trials studying Solid Tumors.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 571.715
Monoisotopic: 571.325750801
Chemical Formula
C31H45N3O7
Synonyms
Not Available
External IDs
  • J3.348.355D
  • PM060184
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
Valine and derivatives / Alpha amino acid amides / Dihydropyranones / N-acyl amines / Enoate esters / Carbamate esters / Secondary carboxylic acid amides / Lactones / Oxacyclic compounds / Monocarboxylic acids and derivatives
show 4 more
Substituents
Aliphatic heteromonocyclic compound / Alpha,beta-unsaturated carboxylic ester / Alpha-amino acid amide / Carbamic acid ester / Carbonyl group / Carboxamide group / Carboxylic acid ester / Dihydropyranone / Enoate ester / Fatty acyl
show 16 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
52Y8L60CR7
CAS number
960210-99-5
InChI Key
IEKGSKLKBICCHQ-BDOJOPHNSA-N
InChI
InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1
IUPAC Name
(1Z,4S,6Z)-1-[(2S)-2-[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienamido]-3,3-dimethylbutanamido]octa-1,6-dien-4-yl carbamate
SMILES
COC1=CC[C@H](OC1=O)[C@@H](C)\C=C(/C)\C=C/C=C\C(=O)N[C@H](C(=O)N\C=C/C[C@H](C\C=C/C)OC(N)=O)C(C)(C)C

References

General References
Not Available
PubChem Compound
57788271
PubChem Substance
347829255
ChemSpider
30771013
ZINC
ZINC000098208444
PDBe Ligand
3H4
PDB Entries
4tv9

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAdvanced Colorectal Cancer1
1CompletedNot AvailableSolid Tumors1
1CompletedOtherSolid Tumors1

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 Solubility0.000527 mg/mLALOGPS
logP5.01ALOGPS
logP4.21Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)13.17Chemaxon
pKa (Strongest Basic)-0.23Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area146.05 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity163.41 m3·mol-1Chemaxon
Polarizability63.25 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0udi-0859570000-2f46055e36448a76ddc0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bvi-3100390000-496a007ca93bf1fc665b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-9050440000-b3b668362cf2a1031226
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-0797320000-e47878a7903a5b002e49
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ko-8753970000-0840ed9611191c20c8bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0395410000-71ec1d17aaffe6838ccb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-248.9868252
predicted
DarkChem Lite v0.1.0
[M-H]-243.73491
predicted
DeepCCS 1.0 (2019)
[M+H]+250.1478252
predicted
DarkChem Lite v0.1.0
[M+H]+245.63034
predicted
DeepCCS 1.0 (2019)
[M+Na]+249.4408252
predicted
DarkChem Lite v0.1.0
[M+Na]+251.40744
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 03:35 / Updated at June 12, 2020 16:53