Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine
- DrugBank Accession Number
- DB02911
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine (DB02911)
- Weight
- Average: 242.2798
Monoisotopic: 242.127994478 - Chemical Formula
- C12H14N6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism ANitric oxide synthase 3 inhibitorHumans - 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 pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pteridines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Pteridines and derivatives
- Alternative Parents
- Secondary alkylarylamines / Aralkylamines / Aminopyrimidines and derivatives / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Monocyclic benzene moiety
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VEKRIXRQADJFAG-QMMMGPOBSA-N
- InChI
- InChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1
- IUPAC Name
- (6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine
- SMILES
- [H][C@]1(CNC2=C(N1)C(N)=NC(N)=N2)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445109
- PubChem Substance
- 46504888
- ChemSpider
- 392845
- ZINC
- ZINC000003870723
- PDBe Ligand
- AP6
- PDB Entries
- 1dmk
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 0.311 mg/mL ALOGPS logP 0.56 ALOGPS logP 0.82 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 19.3 Chemaxon pKa (Strongest Basic) 6.98 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 101.88 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 75.4 m3·mol-1 Chemaxon Polarizability 25.39 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 + 0.9961 Blood Brain Barrier + 0.8866 Caco-2 permeable - 0.5217 P-glycoprotein substrate Substrate 0.6443 P-glycoprotein inhibitor I Non-inhibitor 0.9495 P-glycoprotein inhibitor II Non-inhibitor 0.9739 Renal organic cation transporter Non-inhibitor 0.7112 CYP450 2C9 substrate Non-substrate 0.8882 CYP450 2D6 substrate Non-substrate 0.7997 CYP450 3A4 substrate Non-substrate 0.6928 CYP450 1A2 substrate Inhibitor 0.7841 CYP450 2C9 inhibitor Non-inhibitor 0.9552 CYP450 2D6 inhibitor Non-inhibitor 0.8459 CYP450 2C19 inhibitor Non-inhibitor 0.9012 CYP450 3A4 inhibitor Non-inhibitor 0.7976 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8912 Ames test Non AMES toxic 0.8847 Carcinogenicity Non-carcinogens 0.892 Biodegradation Not ready biodegradable 0.9863 Rat acute toxicity 2.4866 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9641 hERG inhibition (predictor II) Non-inhibitor 0.6071
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0i29-1690000000-9fcbb277974b9dc06269 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-90c6997a30ea6334cb1d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-0c40c4e8a2c464b7ab02 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0490000000-be6bdfe7696ad1f91b5e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-04be41b187061c8a4114 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufv-2950000000-52f00cb749e37b392f9e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-5900000000-4297195ab38ca30c3981 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]- 152.12505 predictedDeepCCS 1.0 (2019) [M+H]+ 154.52083 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.13026 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway (PubMed:1378832). NO mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets
- Specific Function
- Actin monomer binding
- Gene Name
- NOS3
- Uniprot ID
- P29474
- Uniprot Name
- Nitric oxide synthase 3
- Molecular Weight
- 133273.59 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22