METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE
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Identification
- Generic Name
- METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE
- DrugBank Accession Number
- DB07689
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 436.4671
Monoisotopic: 436.197136674 - Chemical Formula
- C21H24N8O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPutative dehydrogenase/reductase SDR family member 4-like 2 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 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoyl derivatives
- Direct Parent
- 1-benzoylpiperidines
- Alternative Parents
- N-benzoylpiperidines / Aminobenzamides / Pteridines and derivatives / Benzamides / Piperidinecarboxylic acids / Phenylalkylamines / Aniline and substituted anilines / Aminopyrimidines and derivatives / Secondary alkylarylamines / Pyrazines show 12 more
- Substituents
- 1-benzoylpiperidine / Amine / Amino acid or derivatives / Aminobenzamide / Aminobenzoic acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle show 30 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
- NYNAFINLHQEHKU-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
- IUPAC Name
- methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate
- SMILES
- COC(=O)C1CCN(CC1)C(=O)C1=CC=C(NCC2=NC3=C(N=C2)N=C(N)N=C3N)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25243853
- PubChem Substance
- 99444160
- ChemSpider
- 25060161
- BindingDB
- 50398395
- ChEMBL
- CHEMBL1232399
- ZINC
- ZINC000053683152
- PDBe Ligand
- DVP
- PDB Entries
- 3h4v
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 0.169 mg/mL ALOGPS logP 1.5 ALOGPS logP 0.11 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 15.87 Chemaxon pKa (Strongest Basic) 2.32 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 162.24 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 121.65 m3·mol-1 Chemaxon Polarizability 46.08 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9843 Blood Brain Barrier + 0.867 Caco-2 permeable - 0.7188 P-glycoprotein substrate Substrate 0.7655 P-glycoprotein inhibitor I Inhibitor 0.5917 P-glycoprotein inhibitor II Non-inhibitor 0.6496 Renal organic cation transporter Non-inhibitor 0.6328 CYP450 2C9 substrate Non-substrate 0.8863 CYP450 2D6 substrate Non-substrate 0.7751 CYP450 3A4 substrate Non-substrate 0.5339 CYP450 1A2 substrate Non-inhibitor 0.8179 CYP450 2C9 inhibitor Non-inhibitor 0.6782 CYP450 2D6 inhibitor Non-inhibitor 0.868 CYP450 2C19 inhibitor Non-inhibitor 0.6144 CYP450 3A4 inhibitor Non-inhibitor 0.8536 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.588 Ames test Non AMES toxic 0.6464 Carcinogenicity Non-carcinogens 0.9163 Biodegradation Not ready biodegradable 0.9123 Rat acute toxicity 2.5214 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7959 hERG inhibition (predictor II) Inhibitor 0.8235
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-0090700000-a74ad83dd4b83fd12c1a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-afabf92e43970819c0b3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0390300000-02659ef4d882cf751d13 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002r-0328900000-ada71730932e15a73e63 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-0963100000-b836ebb10847644ec030 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0609200000-301b471fa1af7b10f820 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]- 205.24834 predictedDeepCCS 1.0 (2019) [M+H]+ 207.60634 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.69948 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Putative oxidoreductase.
- Gene Name
- DHRS4L1
- Uniprot ID
- P0CG22
- Uniprot Name
- Putative dehydrogenase/reductase SDR family member 4-like 1
- Molecular Weight
- 30607.35 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 21:24 / Updated at June 12, 2020 16:52