4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL
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Identification
- Generic Name
- 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL
- DrugBank Accession Number
- DB07353
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 210.2728
Monoisotopic: 210.13682783 - Chemical Formula
- C11H18N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AProthrombin inhibitorHumans - 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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Amphetamines and derivatives
- Alternative Parents
- Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Hemiaminals / Organopnictogen compounds / Organooxygen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alkanolamine / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Hemiaminal / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VTBBVHAOBBELOH-KOLCDFICSA-N
- InChI
- InChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1
- IUPAC Name
- 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol
- SMILES
- [H][C@](N)(O)CC[C@@]([H])(N)CC1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937065
- PubChem Substance
- 99443824
- ChemSpider
- 25056663
- ZINC
- ZINC000034930550
- PDBe Ligand
- AHT
Clinical Trials
- Clinical Trials
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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 2.17 mg/mL ALOGPS logP -0.82 ALOGPS logP -0.14 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 10.42 Chemaxon pKa (Strongest Basic) 9.78 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 92.5 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 59.54 m3·mol-1 Chemaxon Polarizability 23.58 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 + 0.9518 Blood Brain Barrier + 0.9407 Caco-2 permeable - 0.5638 P-glycoprotein substrate Non-substrate 0.6481 P-glycoprotein inhibitor I Non-inhibitor 0.9754 P-glycoprotein inhibitor II Non-inhibitor 0.9929 Renal organic cation transporter Non-inhibitor 0.8331 CYP450 2C9 substrate Non-substrate 0.8203 CYP450 2D6 substrate Non-substrate 0.6187 CYP450 3A4 substrate Non-substrate 0.668 CYP450 1A2 substrate Non-inhibitor 0.8647 CYP450 2C9 inhibitor Non-inhibitor 0.8565 CYP450 2D6 inhibitor Non-inhibitor 0.8785 CYP450 2C19 inhibitor Non-inhibitor 0.8011 CYP450 3A4 inhibitor Non-inhibitor 0.8512 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8221 Ames test Non AMES toxic 0.8133 Carcinogenicity Non-carcinogens 0.9026 Biodegradation Not ready biodegradable 0.555 Rat acute toxicity 2.0801 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9531 hERG inhibition (predictor II) Non-inhibitor 0.9263
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052e-8900000000-07046917fff334bd9848 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-1910000000-3096ad587ac63d68a45d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-0940000000-7aaa4dd5d09e8af67b39 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-3900000000-f0c2695e18a38121e399 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0570-5900000000-2c0e69cec0a77fa595e8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-4900000000-673dae09a807f3511e90 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-9800000000-030ec57c722820cbc9e2 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]- 152.93076 predictedDeepCCS 1.0 (2019) [M+H]+ 155.32643 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.32301 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProthrombin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
- Specific Function
- calcium ion binding
- Gene Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- Molecular Weight
- 70036.295 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:20 / Updated at August 26, 2024 19:22