3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID
Star0
Identification
- Generic Name
- 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID
- DrugBank Accession Number
- DB07441
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 335.3566
Monoisotopic: 335.126991425 - Chemical Formula
- C19H17N3O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg gamma-1 chain C region Not Available Humans UIg kappa chain C region Not Available Humans - 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 / Alkyldiarylamines / Beta amino acids and derivatives / Benzenoids / Secondary carboxylic acid amides / Amino acids / Nitriles / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds show 4 more
- Substituents
- Acridine / Alkyldiarylamine / Amine / Amino acid / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Beta amino acid or derivatives / Carbonitrile show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- nitrile (CHEBI:40940)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FRBAOMHMZCGBOJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)
- IUPAC Name
- 3-[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)formamido]propanoic acid
- SMILES
- CN1C2=CC=CC=C2C(C#N)(C(=O)NCCC(O)=O)C2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PDB Entries
- 1lo0
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 0.0514 mg/mL ALOGPS logP 1.7 ALOGPS logP 1.92 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 2.97 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 93.43 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 91.94 m3·mol-1 Chemaxon Polarizability 34.36 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 + 0.7056 Blood Brain Barrier + 0.7129 Caco-2 permeable - 0.5869 P-glycoprotein substrate Substrate 0.6281 P-glycoprotein inhibitor I Non-inhibitor 0.6232 P-glycoprotein inhibitor II Non-inhibitor 0.7661 Renal organic cation transporter Non-inhibitor 0.8039 CYP450 2C9 substrate Non-substrate 0.7561 CYP450 2D6 substrate Non-substrate 0.7817 CYP450 3A4 substrate Substrate 0.5256 CYP450 1A2 substrate Non-inhibitor 0.6676 CYP450 2C9 inhibitor Non-inhibitor 0.8099 CYP450 2D6 inhibitor Non-inhibitor 0.8829 CYP450 2C19 inhibitor Non-inhibitor 0.8281 CYP450 3A4 inhibitor Non-inhibitor 0.536 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8594 Ames test Non AMES toxic 0.6503 Carcinogenicity Non-carcinogens 0.9151 Biodegradation Not ready biodegradable 0.9815 Rat acute toxicity 2.4733 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9911 hERG inhibition (predictor II) Non-inhibitor 0.5098
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01b9-1194000000-7af983d8f3c5a3ad4d12 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0079000000-b3c75008085854d3a791 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9853000000-2d029d90b5ddfe3650f8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00xr-1091000000-3e3e7ef947948f52ee3d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-02tc-2090000000-87af035c8a13608cc71c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1980000000-8653e01822a03a431ddf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-9030000000-d3b665b418ec25a20ad9 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]- 171.11308 predictedDeepCCS 1.0 (2019) [M+H]+ 173.47108 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.11809 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsIg gamma-1 chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGHG1
- Uniprot ID
- P01857
- Uniprot Name
- Ig gamma-1 chain C region
- Molecular Weight
- 36105.695 Da
References
- 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. [Article]
2. DetailsIg kappa chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGKC
- Uniprot ID
- P01834
- Uniprot Name
- Ig kappa chain C region
- Molecular Weight
- 11608.765 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:21 / Updated at June 12, 2020 16:52