(2S)-2-(3-Carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
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Identification
- Generic Name
- (2S)-2-(3-Carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
- DrugBank Accession Number
- DB07182
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 389.392
Monoisotopic: 389.150443263 - Chemical Formula
- C19H24N3O4P
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HFRHWTYCVGKGIE-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)
- IUPAC Name
- 2-{3-[(diaminomethylidene)amino]phenyl}-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
- SMILES
- NC(N)=NC1=CC=CC(=C1)C(CP(O)(=O)CCCC1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 2piz
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 0.00467 mg/mL ALOGPS logP 1.51 ALOGPS logP 1.93 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 1.9 Chemaxon pKa (Strongest Basic) 10.92 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 139 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 106.43 m3·mol-1 Chemaxon Polarizability 39.38 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 - 0.9277 Blood Brain Barrier + 0.7039 Caco-2 permeable - 0.6713 P-glycoprotein substrate Substrate 0.5696 P-glycoprotein inhibitor I Non-inhibitor 0.9159 P-glycoprotein inhibitor II Non-inhibitor 0.9341 Renal organic cation transporter Non-inhibitor 0.7571 CYP450 2C9 substrate Non-substrate 0.7158 CYP450 2D6 substrate Non-substrate 0.8088 CYP450 3A4 substrate Non-substrate 0.7006 CYP450 1A2 substrate Non-inhibitor 0.7947 CYP450 2C9 inhibitor Non-inhibitor 0.8497 CYP450 2D6 inhibitor Non-inhibitor 0.8957 CYP450 2C19 inhibitor Non-inhibitor 0.8583 CYP450 3A4 inhibitor Non-inhibitor 0.8623 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9801 Ames test Non AMES toxic 0.5535 Carcinogenicity Non-carcinogens 0.8774 Biodegradation Not ready biodegradable 0.9603 Rat acute toxicity 2.4407 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8284 hERG inhibition (predictor II) Non-inhibitor 0.6761
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0029000000-1bee32befeb63953bf88 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-77ed1ed3685768a31f6b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ukm-1009000000-b5cef422740ad0441b5b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0k96-0694000000-90651a358e31e9bfe907 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0itc-9043000000-c60441cb8572a00f9886 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9521000000-7dff769a1fd99091f9b7 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
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