6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one

Identification

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Name
6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
Accession Number
DB08036
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 311.3367
Monoisotopic: 311.105862053
Chemical Formula
C20H13N3O
InChI Key
MEXUTNIFSHFQRG-UHFFFAOYSA-N
InChI
InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
IUPAC Name
3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
SMILES
O=C1NCC2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4)C3=C12

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPutative FAD-monooxygenaseNot AvailableNocardia aerocolonigenes
Additional Data Available
Adverse Effects

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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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
3815
PubChem Substance
99444507
ChemSpider
3683
BindingDB
2581
ChEMBL
CHEMBL16958
HET
K2C
PDB Entries
2r0p / 4eip

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 Solubility0.00528 mg/mLALOGPS
logP3.57ALOGPS
logP3.03ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.29ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.68 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity93.42 m3·mol-1ChemAxon
Polarizability34.42 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.991
Blood Brain Barrier+0.9943
Caco-2 permeable-0.5086
P-glycoprotein substrateSubstrate0.5125
P-glycoprotein inhibitor INon-inhibitor0.9262
P-glycoprotein inhibitor IINon-inhibitor0.976
Renal organic cation transporterNon-inhibitor0.7034
CYP450 2C9 substrateNon-substrate0.8226
CYP450 2D6 substrateNon-substrate0.7485
CYP450 3A4 substrateNon-substrate0.5902
CYP450 1A2 substrateInhibitor0.894
CYP450 2C9 inhibitorNon-inhibitor0.8059
CYP450 2D6 inhibitorNon-inhibitor0.8318
CYP450 2C19 inhibitorNon-inhibitor0.7137
CYP450 3A4 inhibitorNon-inhibitor0.847
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5928
Ames testNon AMES toxic0.7988
CarcinogenicityNon-carcinogens0.9513
BiodegradationNot ready biodegradable0.9888
Rat acute toxicity2.3805 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9908
hERG inhibition (predictor II)Non-inhibitor0.617
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 indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Carbazoles
Direct Parent
Indolocarbazoles
Alternative Parents
Pyrrolo[2,3-a]carbazoles / Pyrroloindoles / Isoindolones / Indoles / Benzenoids / Pyrroles / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds
show 5 more
Substituents
Indolocarbazole / Pyrrolo[2,3-a]carbazole / Pyrroloindole / Isoindolone / Indole / Isoindoline / Isoindole or derivatives / Benzenoid / Pyrrole / Heteroaromatic compound
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
an indolocarbazole alkaloid (CPD-11789)

Targets

Kind
Protein
Organism
Nocardia aerocolonigenes
Pharmacological action
Unknown
General Function
Monooxygenase activity
Specific Function
Not Available
Gene Name
rbmD
Uniprot ID
Q8KI25
Uniprot Name
Putative FAD-monooxygenase
Molecular Weight
57670.68 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 15:27 / Updated on May 01, 2019 10:32