Identification
Name3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID
Accession NumberDB07441
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 335.3566
Monoisotopic: 335.126991425
Chemical FormulaC19H17N3O3
InChI KeyFRBAOMHMZCGBOJ-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Ig gamma-1 chain C regionProteinunknownNot AvailableHumanP01857 details
Ig kappa chain C regionProteinunknownNot AvailableHumanP01834 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0514 mg/mLALOGPS
logP1.7ALOGPS
logP1.92ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.97ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.43 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.94 m3·mol-1ChemAxon
Polarizability34.36 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7056
Blood Brain Barrier+0.7129
Caco-2 permeable-0.5869
P-glycoprotein substrateSubstrate0.6281
P-glycoprotein inhibitor INon-inhibitor0.6232
P-glycoprotein inhibitor IINon-inhibitor0.7661
Renal organic cation transporterNon-inhibitor0.8039
CYP450 2C9 substrateNon-substrate0.7561
CYP450 2D6 substrateNon-substrate0.7817
CYP450 3A4 substrateSubstrate0.5256
CYP450 1A2 substrateNon-inhibitor0.6676
CYP450 2C9 inhibitorNon-inhibitor0.8099
CYP450 2D6 inhibitorNon-inhibitor0.8829
CYP450 2C19 inhibitorNon-inhibitor0.8281
CYP450 3A4 inhibitorNon-inhibitor0.536
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8594
Ames testNon AMES toxic0.6503
CarcinogenicityNon-carcinogens0.9151
BiodegradationNot ready biodegradable0.9815
Rat acute toxicity2.4733 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9911
hERG inhibition (predictor II)Non-inhibitor0.5098
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassQuinolines and derivatives
Direct ParentAcridines
Alternative ParentsQuinoline carboxamides / Alkyldiarylamines / Beta amino acids and derivatives / Benzenoids / Secondary carboxylic acid amides / Amino acids / Nitriles / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds
SubstituentsAcridine / Quinoline-4-carboxamide / Alkyldiarylamine / Beta amino acid or derivatives / Tertiary aliphatic/aromatic amine / Benzenoid / Amino acid or derivatives / Carboxamide group / Secondary carboxylic acid amide / Tertiary amine
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorsnitrile (CHEBI:40940 )

Targets

Kind
Protein
Organism
Human
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
  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 ]
Kind
Protein
Organism
Human
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
  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 15:21 / Updated on June 11, 2017 21:08