N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide
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Identification
- Generic Name
- N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide
- DrugBank Accession Number
- DB02295
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 542.654
Monoisotopic: 542.242372306 - Chemical Formula
- C25H34N8O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Thiazoles
- Direct Parent
- Thiazolecarboxamides
- Alternative Parents
- Pyrrole carboxamides / N-arylamides / 2-heteroaryl carboxamides / 2,4,5-trisubstituted thiazoles / N-methylpyrroles / Heteroaromatic compounds / Trialkylamines / Secondary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds show 4 more
- Substituents
- 2,4,5-trisubstituted 1,3-thiazole / 2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound 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
- VDYCDKRATGWFDA-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)
- IUPAC Name
- N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2-amido]-5-(propan-2-yl)-1,3-thiazole-4-carboxamide
- SMILES
- CC(C)C1=C(N=C(NC(=O)C2=CC(NC(=O)C3=CC(NC=O)=CN3C)=CN2C)S1)C(=O)NCCCN(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448379
- PubChem Substance
- 46505307
- ChemSpider
- 395198
- ChEMBL
- CHEMBL303041
- ZINC
- ZINC000014880289
- PDBe Ligand
- AIK
- PDB Entries
- 1rmx
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 0.086 mg/mL ALOGPS logP 2.41 ALOGPS logP 2.05 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 11.66 Chemaxon pKa (Strongest Basic) 9.3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 142.39 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 151.78 m3·mol-1 Chemaxon Polarizability 60.37 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.846 Blood Brain Barrier - 0.5645 Caco-2 permeable - 0.6043 P-glycoprotein substrate Substrate 0.7072 P-glycoprotein inhibitor I Non-inhibitor 0.5778 P-glycoprotein inhibitor II Non-inhibitor 0.7225 Renal organic cation transporter Non-inhibitor 0.8888 CYP450 2C9 substrate Non-substrate 0.7913 CYP450 2D6 substrate Non-substrate 0.7698 CYP450 3A4 substrate Substrate 0.5347 CYP450 1A2 substrate Non-inhibitor 0.7592 CYP450 2C9 inhibitor Non-inhibitor 0.745 CYP450 2D6 inhibitor Non-inhibitor 0.9045 CYP450 2C19 inhibitor Non-inhibitor 0.559 CYP450 3A4 inhibitor Non-inhibitor 0.8186 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8263 Ames test Non AMES toxic 0.6868 Carcinogenicity Non-carcinogens 0.8895 Biodegradation Ready biodegradable 0.8179 Rat acute toxicity 2.4306 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9575 hERG inhibition (predictor II) Inhibitor 0.5826
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 226.06737 predictedDeepCCS 1.0 (2019) [M+H]+ 228.46294 predictedDeepCCS 1.0 (2019) [M+Na]+ 234.37547 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14