This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Labradimil
- DrugBank Accession Number
- DB06549
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Labradimil (DB06549)
- Weight
- Average: 1098.29
Monoisotopic: 1097.544034089 - Chemical Formula
- C49H75N15O12S
- Synonyms
- Labradimil
- Labradimilum
- External IDs
- RMP-7
Pharmacology
- Indication
Investigated for use/treatment in brain cancer and pediatric indications.
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Not Available
- Mechanism of action
Target Actions Organism AB2 bradykinin receptor agonistHumans - 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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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
Products
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- Cereport
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Proline and derivatives / Alpha amino acid amides / Amphetamines and derivatives / L-alpha-amino acids / Anisoles / Methoxybenzenes / N-acylpyrrolidines / Phenoxy compounds / Pyrrolidinecarboxamides show 21 more
- Substituents
- Alcohol / Alkyl aryl ether / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives / Amphetamine or derivatives show 45 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2MK663C346
- CAS number
- 159768-75-9
- InChI Key
- IDXCXSCCZNCXCL-XMADEQCMSA-N
- InChI
- InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1
- IUPAC Name
- (2S)-2-{[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-(4-methoxyphenyl)propyl]amino}-5-[(diaminomethylidene)amino]pentanoic acid
- SMILES
- COC1=CC=C(C[C@@H](CN[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CS2)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)C=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 5293490
- ChEMBL
- CHEMBL2105864
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Brain and Central Nervous System Tumors 1 1 Completed Treatment Brain Neoplasm / Glioma / Medulloblastomas 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0428 mg/mL ALOGPS logP -2.5 ALOGPS logP -7.2 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 1.65 Chemaxon pKa (Strongest Basic) 11.48 Chemaxon Physiological Charge 3 Chemaxon Hydrogen Acceptor Count 20 Chemaxon Hydrogen Donor Count 13 Chemaxon Polar Surface Area 431.17 Å2 Chemaxon Rotatable Bond Count 29 Chemaxon Refractivity 279.12 m3·mol-1 Chemaxon Polarizability 113.82 Å3 Chemaxon Number of Rings 5 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Agonist
- General Function
- Type 1 angiotensin receptor binding
- Specific Function
- Receptor for bradykinin. It is associated with G proteins that activate a phosphatidylinositol-calcium second messenger system.
- Gene Name
- BDKRB2
- Uniprot ID
- P30411
- Uniprot Name
- B2 bradykinin receptor
- Molecular Weight
- 44460.15 Da
References
- Emerich DF, Snodgrass P, Dean RL, Lafreniere D, Agostino M, Wiens T, Xiong H, Hasler B, Marsh J, Pink M, Kim BS, Bartus RT: Bradykinin modulation of tumor vasculature: I. Activation of B2 receptors increases delivery of chemotherapeutic agents into solid peripheral tumors, enhancing their efficacy. J Pharmacol Exp Ther. 2001 Feb;296(2):623-31. [Article]
- Emerich DF, Dean RL, Snodgrass P, Lafreniere D, Agostino M, Wiens T, Xiong H, Hasler B, Marsh J, Pink M, Kim BS, Perdomo B, Bartus RT: Bradykinin modulation of tumor vasculature: II. activation of nitric oxide and phospholipase A2/prostaglandin signaling pathways synergistically modifies vascular physiology and morphology to enhance delivery of chemotherapeutic agents to tumors. J Pharmacol Exp Ther. 2001 Feb;296(2):632-41. [Article]
- Emerich DF, Dean RL, Osborn C, Bartus RT: The development of the bradykinin agonist labradimil as a means to increase the permeability of the blood-brain barrier: from concept to clinical evaluation. Clin Pharmacokinet. 2001;40(2):105-23. doi: 10.2165/00003088-200140020-00003. [Article]
- Gholamreza-Fahimi E, Bisha M, Hahn J, Strassen U, Krybus M, Khosravani F, Hoffmann TK, Hohlfeld T, Greve J, Bas M, Twarock S, Kojda G: Cyclooxygenase activity in bradykinin-induced dermal extravasation. A study in mice and humans. Biomed Pharmacother. 2020 Mar;123:109797. doi: 10.1016/j.biopha.2019.109797. Epub 2019 Dec 23. [Article]
Drug created at March 19, 2008 16:36 / Updated at May 06, 2022 19:43