N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE
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Identification
- Generic Name
- N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE
- DrugBank Accession Number
- DB08629
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 225.3736
Monoisotopic: 225.220497879 - Chemical Formula
- C13H27N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UATP synthase subunit alpha, mitochondrial Not Available Humans UATP synthase subunit beta, mitochondrial Not Available Humans UATP synthase subunit gamma, mitochondrial 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 diazinanes. These are organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Not Available
- Direct Parent
- Diazinanes
- Alternative Parents
- N-alkylpyrrolidines / Azacyclic compounds / Aminals / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 1,3-diazinane / Aliphatic heteropolycyclic compound / Aminal / Amine / Azacycle / Hydrocarbon derivative / N-alkylpyrrolidine / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- pyrrolopyrimidine (CHEBI:45968)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SOQLOPQBSFMPNJ-QWHCGFSZSA-N
- InChI
- InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1
- IUPAC Name
- (2S)-1-[(8aR)-octahydropyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine
- SMILES
- [H][C@](N)(CC(C)C)CN1CCC[N@@]2CCC[C@@]12[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289474
- PubChem Substance
- 99445100
- ChemSpider
- 4451436
- ZINC
- ZINC000033821533
- PDBe Ligand
- TLX
- PDB Entries
- 1efr
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 13.8 mg/mL ALOGPS logP 1.4 ALOGPS logP 1.47 Chemaxon logS -1.2 ALOGPS pKa (Strongest Basic) 9.65 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 32.5 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 69.33 m3·mol-1 Chemaxon Polarizability 27.69 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9931 Blood Brain Barrier + 0.9019 Caco-2 permeable - 0.519 P-glycoprotein substrate Substrate 0.7912 P-glycoprotein inhibitor I Non-inhibitor 0.8044 P-glycoprotein inhibitor II Non-inhibitor 0.8624 Renal organic cation transporter Inhibitor 0.5927 CYP450 2C9 substrate Non-substrate 0.9014 CYP450 2D6 substrate Non-substrate 0.624 CYP450 3A4 substrate Non-substrate 0.5639 CYP450 1A2 substrate Non-inhibitor 0.8107 CYP450 2C9 inhibitor Non-inhibitor 0.8622 CYP450 2D6 inhibitor Non-inhibitor 0.6813 CYP450 2C19 inhibitor Non-inhibitor 0.8688 CYP450 3A4 inhibitor Non-inhibitor 0.9936 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9676 Ames test Non AMES toxic 0.6169 Carcinogenicity Non-carcinogens 0.9391 Biodegradation Not ready biodegradable 0.9461 Rat acute toxicity 2.3908 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7749 hERG inhibition (predictor II) Non-inhibitor 0.6708
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000l-6900000000-c086a6b41d0180f93721 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0190000000-fd129acbf2b831435c20 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-cc96c226b3d69cfa76e2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-59e0340c14314819708a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-2890000000-ff224e5e56a55e289150 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-060r-7900000000-e5771caefb3807f80794 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0080-1910000000-de5a5e3d722af007fd87 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]- 155.19377 predictedDeepCCS 1.0 (2019) [M+H]+ 157.55177 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.66669 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transmembrane transporter activity
- Specific Function
- Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
- Gene Name
- ATP5A1
- Uniprot ID
- P25705
- Uniprot Name
- ATP synthase subunit alpha, mitochondrial
- Molecular Weight
- 59750.06 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. DetailsATP synthase subunit beta, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transporter activity
- Specific Function
- Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
- Gene Name
- ATP5B
- Uniprot ID
- P06576
- Uniprot Name
- ATP synthase subunit beta, mitochondrial
- Molecular Weight
- 56559.42 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transmembrane transporter activity
- Specific Function
- Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
- Gene Name
- ATP5C1
- Uniprot ID
- P36542
- Uniprot Name
- ATP synthase subunit gamma, mitochondrial
- Molecular Weight
- 32995.665 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 21:33 / Updated at June 12, 2020 16:52