1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE
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Identification
- Generic Name
- 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE
- DrugBank Accession Number
- DB08024
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 323.432
Monoisotopic: 323.199762437 - Chemical Formula
- C20H25N3O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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. 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Alpha amino acid amides / Amphetamines and derivatives / N-acylpyrrolidines / Aralkylamines / Tertiary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Amphetamine or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Biphenyl / Carbonyl group show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MUUVLSCVDXKQQV-OALUTQOASA-N
- InChI
- InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1
- IUPAC Name
- (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-{[1,1'-biphenyl]-4-yl}propan-1-one
- SMILES
- [H][C@](N)(CC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])CN
References
- General References
- Not Available
- External Links
- PDB Entries
- 2ajl
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 0.0666 mg/mL ALOGPS logP 1.69 ALOGPS logP 2.03 Chemaxon logS -3.7 ALOGPS pKa (Strongest Basic) 9.2 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.35 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 97.03 m3·mol-1 Chemaxon Polarizability 37.81 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 + 0.9968 Blood Brain Barrier + 0.8867 Caco-2 permeable + 0.5 P-glycoprotein substrate Substrate 0.6544 P-glycoprotein inhibitor I Non-inhibitor 0.6181 P-glycoprotein inhibitor II Non-inhibitor 0.5201 Renal organic cation transporter Non-inhibitor 0.5112 CYP450 2C9 substrate Non-substrate 0.8531 CYP450 2D6 substrate Non-substrate 0.5862 CYP450 3A4 substrate Non-substrate 0.6183 CYP450 1A2 substrate Non-inhibitor 0.6195 CYP450 2C9 inhibitor Non-inhibitor 0.7698 CYP450 2D6 inhibitor Inhibitor 0.5706 CYP450 2C19 inhibitor Inhibitor 0.7023 CYP450 3A4 inhibitor Inhibitor 0.7302 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7963 Ames test Non AMES toxic 0.8685 Carcinogenicity Non-carcinogens 0.8598 Biodegradation Not ready biodegradable 0.9848 Rat acute toxicity 2.3845 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9447 hERG inhibition (predictor II) Inhibitor 0.7951
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000t-5920000000-a288b78fe8c2a77bf0b7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-0029000000-08e37731f14ffbad4cb7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0019000000-2510b4481b604e327eb7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-9335000000-a2e772bdab382800884a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00fu-2494000000-c8226ffa181e0aa8dd53 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9301000000-11f973c8b6b00acd2633 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-9330000000-0dfc1eef74e01f9e64aa 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]- 173.10844 predictedDeepCCS 1.0 (2019) [M+H]+ 175.46645 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.58034 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDipeptidyl peptidase 4
- 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 21:27 / Updated at June 12, 2020 16:52