Indole Naphthyridinone

Identification

Name
Indole Naphthyridinone
Accession Number
DB01691
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 374.4357
Monoisotopic: 374.174275968
Chemical Formula
C22H22N4O2
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEnoyl-[acyl-carrier-protein] reductase [NADH] FabINot AvailableEscherichia coli (strain K12)
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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 naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Naphthyridines
Direct Parent
Naphthyridines
Alternative Parents
3-alkylindoles / N-alkylindoles / Benzenoids / Pyridines and derivatives / Imidolactams / N-methylpyrroles / Tertiary carboxylic acid amides / Heteroaromatic compounds / Lactams / Secondary carboxylic acid amides
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Substituents
3-alkylindole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VAZMNDXVXVUKFY-JXMROGBWSA-N
InChI
InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+
IUPAC Name
(2E)-N-methyl-N-[(1-methyl-1H-indol-3-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
SMILES
CN(CC1=CN(C)C2=CC=CC=C12)C(=O)\C=C\C1=CN=C2NC(=O)CCC2=C1

References

General References
Not Available
PubChem Compound
5288607
PubChem Substance
46505531
ChemSpider
4450735
BindingDB
8733
ChEMBL
CHEMBL42208
ZINC
ZINC000006815463
PDBe Ligand
IDN
PDB Entries
1mfp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0196 mg/mLALOGPS
logP2.57ALOGPS
logP2.74ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.03ChemAxon
pKa (Strongest Basic)3.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.23 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity111.56 m3·mol-1ChemAxon
Polarizability41.69 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.997
Blood Brain Barrier+0.9898
Caco-2 permeable+0.5772
P-glycoprotein substrateSubstrate0.6461
P-glycoprotein inhibitor IInhibitor0.8103
P-glycoprotein inhibitor IIInhibitor0.6569
Renal organic cation transporterInhibitor0.5
CYP450 2C9 substrateNon-substrate0.7437
CYP450 2D6 substrateNon-substrate0.8266
CYP450 3A4 substrateSubstrate0.7705
CYP450 1A2 substrateInhibitor0.5812
CYP450 2C9 inhibitorNon-inhibitor0.7635
CYP450 2D6 inhibitorNon-inhibitor0.8843
CYP450 2C19 inhibitorNon-inhibitor0.7776
CYP450 3A4 inhibitorNon-inhibitor0.579
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7148
Ames testNon AMES toxic0.565
CarcinogenicityNon-carcinogens0.9516
BiodegradationNot ready biodegradable0.9556
Rat acute toxicity2.7377 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9015
hERG inhibition (predictor II)Non-inhibitor0.5602
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 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

Targets

Drugtargets
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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Catalyzes the reduction of a carbon-carbon double bond in an enoyl moiety that is covalently linked to an acyl carrier protein (ACP). Involved in the elongation cycle of fatty acid which are used i...
Gene Name
fabI
Uniprot ID
P0AEK4
Uniprot Name
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
Molecular Weight
27863.645 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 13:24 / Updated on June 12, 2020 16:51