(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
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Identification
- Generic Name
- (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
- DrugBank Accession Number
- DB06835
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 482.53
Monoisotopic: 482.164043936 - Chemical Formula
- C22H31N2O6PS
- 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 phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylmethylamines
- Direct Parent
- Phenylmethylamines
- Alternative Parents
- Benzylamines / Aralkylamines / Organosulfonamides / Organic sulfonamides / Aminosulfonyl compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds show 4 more
- Substituents
- Amine / Amino acid / Amino acid or derivatives / Aminosulfonyl compound / Aralkylamine / Aromatic homomonocyclic compound / Benzylamine / Carbonyl group / Carboxylic acid / Carboxylic acid derivative show 18 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
- CTQDLSDUHUFBQW-LEWJYISDSA-N
- InChI
- InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1
- IUPAC Name
- (2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-(2-phenylethanesulfonamido)propyl]phosphoryl}propanoic acid
- SMILES
- [H][C@@](C[P@@](O)(=O)[C@@]([H])(NS(=O)(=O)CCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC=CC(CN)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23653507
- PubChem Substance
- 99443306
- ChemSpider
- 25060744
- ZINC
- ZINC000016052379
- PDBe Ligand
- 059
- PDB Entries
- 2pj6
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 0.298 mg/mL ALOGPS logP -0.57 ALOGPS logP 0.76 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 1.52 Chemaxon pKa (Strongest Basic) 9.23 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 146.79 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 123.81 m3·mol-1 Chemaxon Polarizability 48.88 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9695 Blood Brain Barrier + 0.6663 Caco-2 permeable - 0.687 P-glycoprotein substrate Non-substrate 0.5096 P-glycoprotein inhibitor I Non-inhibitor 0.877 P-glycoprotein inhibitor II Non-inhibitor 0.993 Renal organic cation transporter Non-inhibitor 0.9141 CYP450 2C9 substrate Non-substrate 0.7605 CYP450 2D6 substrate Non-substrate 0.8043 CYP450 3A4 substrate Non-substrate 0.5863 CYP450 1A2 substrate Non-inhibitor 0.9003 CYP450 2C9 inhibitor Non-inhibitor 0.8824 CYP450 2D6 inhibitor Non-inhibitor 0.9103 CYP450 2C19 inhibitor Non-inhibitor 0.8666 CYP450 3A4 inhibitor Non-inhibitor 0.7603 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9579 Ames test Non AMES toxic 0.7108 Carcinogenicity Non-carcinogens 0.7935 Biodegradation Not ready biodegradable 0.9699 Rat acute toxicity 2.3004 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9292 hERG inhibition (predictor II) Non-inhibitor 0.783
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-0201900000-879256a610ce19dca76d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0001900000-7512f72ab652cbac0c44 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-5921700000-672dab43aafbe74f0bd9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03ds-5970100000-bfb4c96546f09cc974f1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9421200000-632b23a89c86f127a624 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9400000000-84fcd5a8f46e529707c8 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]- 202.3007 predictedDeepCCS 1.0 (2019) [M+H]+ 204.19637 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.9751 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 21:17 / Updated at June 12, 2020 16:52