(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
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Identification
- Generic Name
- (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
- DrugBank Accession Number
- DB07269
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 448.4492
Monoisotopic: 448.176323182 - Chemical Formula
- C22H29N2O6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarboxypeptidase B 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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzyloxycarbonyls
- Direct Parent
- Benzyloxycarbonyls
- Alternative Parents
- Phenylmethylamines / Benzylamines / Aralkylamines / Carbamate esters / Organic carbonic acids and derivatives / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds show 4 more
- Substituents
- Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Benzylamine / Benzyloxycarbonyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group show 14 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
- SFUOOKBZBVUDBC-VQTJNVASSA-N
- InChI
- InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1
- IUPAC Name
- (2S)-2-[3-(aminomethyl)phenyl]-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}propanoic acid
- SMILES
- [H][C@@](C[P@](O)(=O)[C@@]([H])(NC(=O)OCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23653503
- PubChem Substance
- 99443740
- ChemSpider
- 25057361
- ZINC
- ZINC000016052376
- PDBe Ligand
- 864
- PDB Entries
- 2pj2
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 0.0227 mg/mL ALOGPS logP 0.01 ALOGPS logP 1.46 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 1.53 Chemaxon pKa (Strongest Basic) 9.28 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 138.95 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 116.95 m3·mol-1 Chemaxon Polarizability 46.14 Å3 Chemaxon Number of Rings 2 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 - 0.7261 Blood Brain Barrier + 0.6247 Caco-2 permeable - 0.6793 P-glycoprotein substrate Substrate 0.5077 P-glycoprotein inhibitor I Non-inhibitor 0.8078 P-glycoprotein inhibitor II Non-inhibitor 0.9651 Renal organic cation transporter Non-inhibitor 0.9548 CYP450 2C9 substrate Non-substrate 0.7842 CYP450 2D6 substrate Non-substrate 0.817 CYP450 3A4 substrate Non-substrate 0.6179 CYP450 1A2 substrate Non-inhibitor 0.8461 CYP450 2C9 inhibitor Non-inhibitor 0.8029 CYP450 2D6 inhibitor Non-inhibitor 0.8478 CYP450 2C19 inhibitor Non-inhibitor 0.8473 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8857 Ames test Non AMES toxic 0.7208 Carcinogenicity Non-carcinogens 0.7419 Biodegradation Not ready biodegradable 0.9937 Rat acute toxicity 2.3052 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9911 hERG inhibition (predictor II) Non-inhibitor 0.7324
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-2335900000-611785e3aabdfc32c8cb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0309000000-c24686256f389dd07bf5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-02hd-1982000000-04b59c96559aa1a9ead4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-2394200000-5af435abb8dd6e7a41f4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0btc-3900000000-7c620deb19d3f2aab1de Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9541200000-2cc90f6841463183309b 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]- 198.9225 predictedDeepCCS 1.0 (2019) [M+H]+ 200.86024 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.77354 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCarboxypeptidase B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- CPB1
- Uniprot ID
- P15086
- Uniprot Name
- Carboxypeptidase B
- Molecular Weight
- 47367.11 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 21:19 / Updated at June 12, 2020 16:52