(S)-carazolol
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Explore a selection of our essential drug information below, or:
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 UEndolysin 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 … show 1 more
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 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. DetailsEndolysin
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General 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 releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
- Specific Function
- lysozyme activity
- 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
- 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 30-fold greater affinity than it does norepinephrine
- Specific Function
- adenylate cyclase binding
- 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