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Identification
Name6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
Accession NumberDB07444
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: 321.3731
Monoisotopic: 321.147726867
Chemical FormulaC19H19N3O2
InChI KeyPKPNSCZPIWCHMW-UHFFFAOYSA-N
InChI
InChI=1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)
IUPAC Name
10-(3-aminopropyl)-7,14-dimethyl-4,10-diazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-3,5-dione
SMILES
CC1=CC2=C(C=C1)N(CCCN)C1=C2C2=C(C(=O)NC2=O)C(C)=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Death-associated protein kinase 1ProteinunknownNot AvailableHumanP53355 details
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9778
Caco-2 permeable-0.6553
P-glycoprotein substrateSubstrate0.5529
P-glycoprotein inhibitor INon-inhibitor0.888
P-glycoprotein inhibitor IINon-inhibitor0.8163
Renal organic cation transporterNon-inhibitor0.5583
CYP450 2C9 substrateNon-substrate0.8556
CYP450 2D6 substrateNon-substrate0.6938
CYP450 3A4 substrateSubstrate0.5201
CYP450 1A2 substrateInhibitor0.5307
CYP450 2C9 inhibitorNon-inhibitor0.7957
CYP450 2D6 inhibitorNon-inhibitor0.683
CYP450 2C19 inhibitorNon-inhibitor0.7273
CYP450 3A4 inhibitorInhibitor0.7493
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5227
Ames testNon AMES toxic0.6997
CarcinogenicityNon-carcinogens0.8743
BiodegradationNot ready biodegradable0.9751
Rat acute toxicity2.3816 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9653
hERG inhibition (predictor II)Inhibitor0.6411
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 Solubility0.0287 mg/mLALOGPS
logP1.96ALOGPS
logP0.6ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)8.29ChemAxon
pKa (Strongest Basic)10.31ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.12 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity94.52 m3·mol-1ChemAxon
Polarizability35.93 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrrolocarbazoles. These are compounds containing a pyrrolocarbazole moiety, which is a tetracyclic heterocycle which consists of a pyrrole ring fused to a carbazole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentPyrrolocarbazoles
Alternative Parents
Substituents
  • Pyrrolocarbazole
  • Isoindolone
  • Isoindole or derivatives
  • Isoindoline
  • Indole
  • Dicarboximide
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Syntaxin-1 binding
Specific Function:
Calcium/calmodulin-dependent serine/threonine kinase involved in multiple cellular signaling pathways that trigger cell survival, apoptosis, and autophagy. Regulates both type I apoptotic and type II autophagic cell deaths signal, depending on the cellular setting. The former is caspase-dependent, while the latter is caspase-independent and is characterized by the accumulation of autophagic ves...
Gene Name:
DAPK1
Uniprot ID:
P53355
Molecular Weight:
160044.615 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 ]
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Drug created on September 15, 2010 15:21 / Updated on August 17, 2016 12:24