(S)-carazolol
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Identification
- Generic Name
- (S)-carazolol
- DrugBank Accession Number
- DB07543
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 298.3795
Monoisotopic: 298.168127958 - Chemical Formula
- C18H22N2O2
- Synonyms
- (-)-Carazolol
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULysozyme Not Available Enterobacteria phage T4 UBeta-2 adrenergic receptor 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 carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Carbazoles
- Direct Parent
- Carbazoles
- Alternative Parents
- Indoles / Alkyl aryl ethers / Benzenoids / Pyrroles / Heteroaromatic compounds / Secondary alcohols / 1,2-aminoalcohols / Dialkylamines / Azacyclic compounds / Organopnictogen compounds show 1 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbazole / Ether / Heteroaromatic compound show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6Q9080LN3O
- CAS number
- 78859-33-3
- InChI Key
- BQXQGZPYHWWCEB-ZDUSSCGKSA-N
- InChI
- InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1
- IUPAC Name
- (2S)-1-(9H-carbazol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol
- SMILES
- CC(C)NC[C@H](O)COC1=CC=CC2=C1C1=CC=CC=C1N2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 13023332
- PubChem Substance
- 99444014
- ChemSpider
- 25057354
- ZINC
- ZINC000001567835
- PDBe Ligand
- CAU
- PDB Entries
- 2rh1 / 2ycw / 4gbr / 5d5a / 5d5b / 5d6l / 5jqh / 5x7d / 6ps0 / 7bvq
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 0.031 mg/mL ALOGPS logP 3.12 ALOGPS logP 2.71 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 14.03 Chemaxon pKa (Strongest Basic) 9.67 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 57.28 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 87.79 m3·mol-1 Chemaxon Polarizability 34.14 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9959 Blood Brain Barrier + 0.6556 Caco-2 permeable + 0.8412 P-glycoprotein substrate Substrate 0.7237 P-glycoprotein inhibitor I Non-inhibitor 0.8004 P-glycoprotein inhibitor II Non-inhibitor 0.834 Renal organic cation transporter Non-inhibitor 0.7467 CYP450 2C9 substrate Non-substrate 0.7967 CYP450 2D6 substrate Substrate 0.877 CYP450 3A4 substrate Non-substrate 0.6474 CYP450 1A2 substrate Non-inhibitor 0.639 CYP450 2C9 inhibitor Non-inhibitor 0.8298 CYP450 2D6 inhibitor Inhibitor 0.7052 CYP450 2C19 inhibitor Non-inhibitor 0.7971 CYP450 3A4 inhibitor Non-inhibitor 0.6076 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5795 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.9337 Biodegradation Not ready biodegradable 0.9958 Rat acute toxicity 2.9313 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9435 hERG inhibition (predictor II) Inhibitor 0.7179
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-053u-9630000000-d32a091eb49b63d84299 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-958627d5afed12368173 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000t-6920000000-4fb71cfde2a5c5792320 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-9110000000-ac2509218707d211cad9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-16d6e5139f2f1f1ac109 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9400000000-4b1ec10f35aa8af35c2f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-ec59103888da65c2babc 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]- 170.42828 predictedDeepCCS 1.0 (2019) [M+H]+ 172.78627 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.88243 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLysozyme
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific Function
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 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]
2. DetailsBeta-2 adrenergic receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Beta-adrenergic receptors mediate the catecholamine-induced activation of adenylate cyclase through the action of G proteins. The beta-2-adrenergic receptor binds epinephrine with an approximately ...
- Gene Name
- ADRB2
- Uniprot ID
- P07550
- Uniprot Name
- Beta-2 adrenergic receptor
- Molecular Weight
- 46458.32 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 21:23 / Updated at June 12, 2020 16:52