(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide
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Identification
- Generic Name
- (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide
- DrugBank Accession Number
- DB07088
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 372.4613
Monoisotopic: 372.216140782 - Chemical Formula
- C20H28N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine protease 1 Not Available Humans UProthrombin 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 proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Proline and derivatives
- Alternative Parents
- Alpha amino acid amides / Pyrrolidinecarboxamides / N-acylpyrrolidines / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Dialkyl ethers / Carboximidamides / Carboxamidines / Azacyclic compounds show 4 more
- Substituents
- Alpha-amino acid amide / Amidine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboximidamide / Carboxylic acid amidine / Dialkyl ether show 17 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
- ZWXWAYUCJVQHOR-KRWDZBQOSA-N
- InChI
- InChI=1S/C20H28N4O3/c21-19(22)15-9-7-14(8-10-15)12-23-20(26)17-6-3-11-24(17)18(25)13-27-16-4-1-2-5-16/h7-10,16-17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1
- IUPAC Name
- (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentyloxy)acetyl]pyrrolidine-2-carboxamide
- SMILES
- [H][C@]1(CCCN1C(=O)COC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24963035
- PubChem Substance
- 99443559
- ChemSpider
- 25060647
- ZINC
- ZINC000039019414
- PDBe Ligand
- 45U
- PDB Entries
- 2zdl / 2zfq
Clinical Trials
- Clinical Trials
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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 0.18 mg/mL ALOGPS logP 1.02 ALOGPS logP 0.76 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 14.36 Chemaxon pKa (Strongest Basic) 11.48 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 108.51 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 113.5 m3·mol-1 Chemaxon Polarizability 40.36 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9628 Blood Brain Barrier + 0.9003 Caco-2 permeable - 0.7806 P-glycoprotein substrate Substrate 0.7015 P-glycoprotein inhibitor I Non-inhibitor 0.7996 P-glycoprotein inhibitor II Non-inhibitor 0.5506 Renal organic cation transporter Inhibitor 0.5594 CYP450 2C9 substrate Non-substrate 0.8294 CYP450 2D6 substrate Non-substrate 0.8042 CYP450 3A4 substrate Non-substrate 0.6163 CYP450 1A2 substrate Non-inhibitor 0.812 CYP450 2C9 inhibitor Non-inhibitor 0.8073 CYP450 2D6 inhibitor Non-inhibitor 0.9218 CYP450 2C19 inhibitor Non-inhibitor 0.5887 CYP450 3A4 inhibitor Non-inhibitor 0.9709 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8559 Ames test Non AMES toxic 0.7128 Carcinogenicity Non-carcinogens 0.9154 Biodegradation Not ready biodegradable 0.8982 Rat acute toxicity 2.2640 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9652 hERG inhibition (predictor II) Non-inhibitor 0.6076
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-4059000000-16ce10211927911dbdce Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00ea-0904000000-0b621e4bb6e1577ac2be Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0avi-4159000000-7c30bd9cd7a63e0f8ff2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dm-6955000000-3e5ba306cf75a306ff72 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ur-4920000000-ccb449df51c7521768d1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0017-9733000000-54907ec071dc5e24956d 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]- 181.6699 predictedDeepCCS 1.0 (2019) [M+H]+ 184.02791 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.7416 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine protease 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form against all of these substrates
- Specific Function
- metal ion binding
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Serine protease 1
- Molecular Weight
- 26557.88 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. DetailsProthrombin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
- Specific Function
- calcium ion binding
- Gene Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- Molecular Weight
- 70036.295 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