(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol

Identification

Name
(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol
Accession Number
DB07543
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
6Q9080LN3O
CAS number
Not Available
Weight
Average: 298.3795
Monoisotopic: 298.168127958
Chemical Formula
C18H22N2O2
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
[H][[email protected]](O)(CNC(C)C)COC1=CC=CC2=C1C1=C(N2)C=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria phage T4
UBeta-2 adrenergic receptorNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
13023332
PubChem Substance
99444014
ChemSpider
25057354
HET
CAU
PDB Entries
2rh1 / 2ycw / 4gbr / 5d5a / 5d5b / 5d6l / 5jqh / 5x7d

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.031 mg/mLALOGPS
logP3.12ALOGPS
logP2.71ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.03ChemAxon
pKa (Strongest Basic)9.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area57.28 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity87.79 m3·mol-1ChemAxon
Polarizability34.14 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9959
Blood Brain Barrier+0.6556
Caco-2 permeable+0.8412
P-glycoprotein substrateSubstrate0.7237
P-glycoprotein inhibitor INon-inhibitor0.8004
P-glycoprotein inhibitor IINon-inhibitor0.834
Renal organic cation transporterNon-inhibitor0.7467
CYP450 2C9 substrateNon-substrate0.7967
CYP450 2D6 substrateSubstrate0.877
CYP450 3A4 substrateNon-substrate0.6474
CYP450 1A2 substrateNon-inhibitor0.639
CYP450 2C9 inhibitorNon-inhibitor0.8298
CYP450 2D6 inhibitorInhibitor0.7052
CYP450 2C19 inhibitorNon-inhibitor0.7971
CYP450 3A4 inhibitorNon-inhibitor0.6076
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5795
Ames testNon AMES toxic0.9133
CarcinogenicityNon-carcinogens0.9337
BiodegradationNot ready biodegradable0.9958
Rat acute toxicity2.9313 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9435
hERG inhibition (predictor II)Inhibitor0.7179
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Carbazole / Indole / Alkyl aryl ether / Benzenoid / Heteroaromatic compound / Pyrrole / 1,2-aminoalcohol / Secondary alcohol / Secondary aliphatic amine / Ether
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:23 / Updated on December 01, 2017 15:52