Identification
- Generic Name
- (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine
- DrugBank Accession Number
- DB07015
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine (DB07015)
- Weight
- Average: 339.3916
Monoisotopic: 339.169524941 - Chemical Formula
- C18H21N5O2
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDipeptidyl peptidase 4 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.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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Beta amino acids and derivatives
- Alternative Parents
- Quinoxalines / Pyrazinecarboxamides / Pyrrolidinecarboxamides / N-acylpyrrolidines / 2-heteroaryl carboxamides / Benzenoids / Tertiary carboxylic acid amides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 2-heteroaryl carboxamide / Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Diazanaphthalene / Heteroaromatic compound show 19 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
- XDSKICAQKGYYJF-OLZOCXBDSA-N
- InChI
- InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1
- IUPAC Name
- (3R,4R)-4-(pyrrolidine-1-carbonyl)-1-(quinoxaline-2-carbonyl)pyrrolidin-3-amine
- SMILES
- [H][C@]1(N)CN(C[C@@]1([H])C(=O)N1CCCC1)C(=O)C1=CN=C2C=CC=CC2=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24752844
- PubChem Substance
- 99443486
- ChemSpider
- 25057734
- ChEMBL
- CHEMBL1230044
- ZINC
- ZINC000038972784
- PDBe Ligand
- 34Q
- PDB Entries
- 2rip
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 1.27 mg/mL ALOGPS logP -0.13 ALOGPS logP -0.21 Chemaxon logS -2.4 ALOGPS pKa (Strongest Basic) 8.32 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 92.42 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 91.6 m3·mol-1 Chemaxon Polarizability 36.19 Å3 Chemaxon Number of Rings 4 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 + 0.9961 Blood Brain Barrier + 0.7873 Caco-2 permeable - 0.6493 P-glycoprotein substrate Substrate 0.6045 P-glycoprotein inhibitor I Inhibitor 0.6537 P-glycoprotein inhibitor II Non-inhibitor 0.6056 Renal organic cation transporter Non-inhibitor 0.5212 CYP450 2C9 substrate Non-substrate 0.8664 CYP450 2D6 substrate Non-substrate 0.5 CYP450 3A4 substrate Substrate 0.5616 CYP450 1A2 substrate Non-inhibitor 0.6587 CYP450 2C9 inhibitor Non-inhibitor 0.6471 CYP450 2D6 inhibitor Inhibitor 0.6277 CYP450 2C19 inhibitor Non-inhibitor 0.5847 CYP450 3A4 inhibitor Inhibitor 0.517 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5637 Ames test Non AMES toxic 0.6493 Carcinogenicity Non-carcinogens 0.9357 Biodegradation Not ready biodegradable 0.9269 Rat acute toxicity 2.4523 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8635 hERG inhibition (predictor II) Inhibitor 0.7557
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Virus receptor activity
- Specific Function
- Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by bindi...
- Gene Name
- DPP4
- Uniprot ID
- P27487
- Uniprot Name
- Dipeptidyl peptidase 4
- Molecular Weight
- 88277.935 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 21:18 / Updated at June 12, 2020 16:52