KH064
Identification
- Name
- KH064
- Accession Number
- DB04287
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for KH064 (DB04287)
- Weight
- Average: 487.6298
Monoisotopic: 487.272258677 - Chemical Formula
- C31H37NO4
- Synonyms
- (S)-5-(4-Benzyloxy-phenyl)-4-(7-phenyl-heptanoylamino)-pentanoic acid
- 5-(4-Benzyloxyphenyl)-4S-(7-phenylheptanoylamino)pentanoic acid
- External IDs
- KH064
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UPhospholipase A2, membrane associated Not Available Humans - 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Gamma amino acids and derivatives
- Alternative Parents
- Amphetamines and derivatives / Phenoxy compounds / Phenol ethers / Medium-chain fatty acids / Amino fatty acids / Alkyl aryl ethers / N-acyl amines / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids show 5 more
- Substituents
- Alkyl aryl ether / Amino fatty acid / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Ether / Fatty acid show 17 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 393569-31-8
- InChI Key
- KWLUIYFCMHKLKY-NDEPHWFRSA-N
- InChI
- InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
- IUPAC Name
- (4S)-5-[4-(benzyloxy)phenyl]-4-(7-phenylheptanamido)pentanoic acid
- SMILES
- [H]N([C@@H](CCC(O)=O)CC1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)CCCCCCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446400
- PubChem Substance
- 46505081
- ChemSpider
- 393769
- BindingDB
- 82331
- ChEMBL
- CHEMBL1084102
- ZINC
- ZINC000003966076
- PDBe Ligand
- BHP
- PDB Entries
- 1j1a / 3u8h
Clinical Trials
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 3.21e-05 mg/mL ALOGPS logP 5.79 ALOGPS logP 6.89 ChemAxon logS -7.2 ALOGPS pKa (Strongest Acidic) 4.26 ChemAxon pKa (Strongest Basic) -0.97 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 75.63 Å2 ChemAxon Rotatable Bond Count 16 ChemAxon Refractivity 142.74 m3·mol-1 ChemAxon Polarizability 56.67 Å3 ChemAxon Number of Rings 3 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
Property Value Probability Human Intestinal Absorption + 0.7844 Blood Brain Barrier + 0.8921 Caco-2 permeable - 0.7457 P-glycoprotein substrate Non-substrate 0.5491 P-glycoprotein inhibitor I Non-inhibitor 0.8717 P-glycoprotein inhibitor II Non-inhibitor 0.8183 Renal organic cation transporter Non-inhibitor 0.731 CYP450 2C9 substrate Non-substrate 0.7946 CYP450 2D6 substrate Non-substrate 0.8426 CYP450 3A4 substrate Substrate 0.5394 CYP450 1A2 substrate Non-inhibitor 0.7745 CYP450 2C9 inhibitor Non-inhibitor 0.8359 CYP450 2D6 inhibitor Non-inhibitor 0.772 CYP450 2C19 inhibitor Non-inhibitor 0.6554 CYP450 3A4 inhibitor Non-inhibitor 0.8112 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6986 Ames test Non AMES toxic 0.8441 Carcinogenicity Non-carcinogens 0.952 Biodegradation Ready biodegradable 0.7677 Rat acute toxicity 1.8627 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9543 hERG inhibition (predictor II) Non-inhibitor 0.7162
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
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipid binding
- Specific Function
- Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-ph...
- Gene Name
- PLA2G2A
- Uniprot ID
- P14555
- Uniprot Name
- Phospholipase A2, membrane associated
- Molecular Weight
- 16082.525 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52