5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide
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Identification
- Generic Name
- 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide
- DrugBank Accession Number
- DB02390
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 389.29
Monoisotopic: 388.089873961 - Chemical Formula
- C18H21BrN4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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 acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Benzoquinolines
- Direct Parent
- Acridines
- Alternative Parents
- Quinoline carboxamides / 4-aminoquinolines / Haloquinolines / Aminopyridines and derivatives / Aryl bromides / Benzenoids / Pyridinium derivatives / Heteroaromatic compounds / Vinylogous amides / Secondary carboxylic acid amides show 10 more
- Substituents
- 4-aminoquinoline / Acridine / Amine / Amino acid or derivatives / Aminopyridine / Aminoquinoline / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NROQPXQSDDINMC-UHFFFAOYSA-P
- InChI
- InChI=1S/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/p+2
- IUPAC Name
- 9-amino-4-bromo-5-{[2-(dimethylazaniumyl)ethyl]carbamoyl}acridin-10-ium
- SMILES
- C[NH+](C)CCNC(=O)C1=CC=CC2=C(N)C3=C([NH+]=C12)C(Br)=CC=C3
References
Clinical Trials
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
Property Value Source Water Solubility 3.82e-05 mg/mL ALOGPS logP -1.1 ALOGPS logP 2.54 Chemaxon logS -7.1 ALOGPS pKa (Strongest Acidic) 14.71 Chemaxon pKa (Strongest Basic) 8.52 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 73.7 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 113.15 m3·mol-1 Chemaxon Polarizability 38.74 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5905 Blood Brain Barrier + 0.6952 Caco-2 permeable - 0.5711 P-glycoprotein substrate Substrate 0.8227 P-glycoprotein inhibitor I Non-inhibitor 0.7544 P-glycoprotein inhibitor II Non-inhibitor 0.7813 Renal organic cation transporter Non-inhibitor 0.6369 CYP450 2C9 substrate Non-substrate 0.8813 CYP450 2D6 substrate Non-substrate 0.6666 CYP450 3A4 substrate Substrate 0.6393 CYP450 1A2 substrate Inhibitor 0.6579 CYP450 2C9 inhibitor Non-inhibitor 0.7672 CYP450 2D6 inhibitor Non-inhibitor 0.6461 CYP450 2C19 inhibitor Non-inhibitor 0.7323 CYP450 3A4 inhibitor Non-inhibitor 0.7272 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.772 Ames test Non AMES toxic 0.5319 Carcinogenicity Non-carcinogens 0.8253 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5743 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9616 hERG inhibition (predictor II) Inhibitor 0.874
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.54755 predictedDeepCCS 1.0 (2019) [M+H]+ 186.90555 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.96907 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16