L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide
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Identification
- Generic Name
- L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide
- DrugBank Accession Number
- DB08038
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 307.388
Monoisotopic: 307.189591681 - Chemical Formula
- C16H25N3O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UKallikrein-7 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / Amphetamines and derivatives / Secondary carboxylic acid amides / Secondary alcohols / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Alanine or derivatives / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid or derivatives / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid show 16 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CPAOOGAUUDSJCS-FMSGJZPZSA-N
- InChI
- InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1
- IUPAC Name
- (2S)-2-[(2S)-2-aminopropanamido]-N-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]propanamide
- SMILES
- [H][C@@](C)(N)C(=O)N[C@@]([H])(C)C(=O)N[C@@]([H])(CC1=CC=CC=C1)[C@@]([H])(C)O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937118
- PubChem Substance
- 99444509
- ChemSpider
- 25058906
- ZINC
- ZINC000053683343
- PDBe Ligand
- K7I
- PDB Entries
- 2qxg
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 1.34 mg/mL ALOGPS logP 0.57 ALOGPS logP 0.1 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 12.78 Chemaxon pKa (Strongest Basic) 8.09 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 104.45 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 84.26 m3·mol-1 Chemaxon Polarizability 33.09 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9701 Blood Brain Barrier + 0.7099 Caco-2 permeable - 0.8252 P-glycoprotein substrate Substrate 0.588 P-glycoprotein inhibitor I Non-inhibitor 0.9282 P-glycoprotein inhibitor II Non-inhibitor 0.9745 Renal organic cation transporter Non-inhibitor 0.9533 CYP450 2C9 substrate Non-substrate 0.8472 CYP450 2D6 substrate Non-substrate 0.768 CYP450 3A4 substrate Non-substrate 0.6931 CYP450 1A2 substrate Non-inhibitor 0.8908 CYP450 2C9 inhibitor Non-inhibitor 0.9423 CYP450 2D6 inhibitor Non-inhibitor 0.9187 CYP450 2C19 inhibitor Non-inhibitor 0.8293 CYP450 3A4 inhibitor Non-inhibitor 0.6543 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9507 Ames test Non AMES toxic 0.9299 Carcinogenicity Non-carcinogens 0.765 Biodegradation Not ready biodegradable 0.9156 Rat acute toxicity 1.9333 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9951 hERG inhibition (predictor II) Non-inhibitor 0.9726
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9420000000-92260d042cd2b72a17a1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9744000000-a8138be79663f208c22e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0btl-6955000000-1427dfb83ccf0b806e1f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9600000000-ac7c9a9cb975e1e7925c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-9840000000-e19af06d884f5618e7cb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-6f3fe67a5bbc2be0602f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-8920000000-8cdd0df2ea90dd528d56 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.5323 predictedDeepCCS 1.0 (2019) [M+H]+ 173.91396 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.82649 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsKallikrein-7
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type peptidase activity
- Specific Function
- May catalyze the degradation of intercellular cohesive structures in the cornified layer of the skin in the continuous shedding of cells from the skin surface. Specific for amino acid residues with...
- Gene Name
- KLK7
- Uniprot ID
- P49862
- Uniprot Name
- Kallikrein-7
- Molecular Weight
- 27524.53 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52