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Identification
Name(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol
Accession NumberDB07543
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 298.3795
Monoisotopic: 298.168127958
Chemical FormulaC18H22N2O2
InChI KeyInChIKey=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][C@](O)(CNC(C)C)COC1=CC=CC2=C1C1=C(N2)C=CC=C1
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Indole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Azacycle
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 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.
Gene Name:
E
Uniprot ID:
P00720
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 30-fold greater affinity than it does norepinephrine.
Gene Name:
ADRB2
Uniprot ID:
P07550
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 ]
Comments
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Drug created on September 15, 2010 15:23 / Updated on September 16, 2013 18:06