NAV

7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin

Identification

Generic Name
7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin
DrugBank Accession Number
DB04610
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 313.3544
Monoisotopic: 313.153874877
Chemical Formula
C16H19N5O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinaseNot AvailableEscherichia coli (strain K12)
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
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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 pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pteridines and derivatives
Sub Class
Pterins and derivatives
Direct Parent
Pterins and derivatives
Alternative Parents
Secondary alkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Ketimines / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Primary amines
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Substituents
Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imine / Ketimine
show 17 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
XMFJTCGUDFSWSW-INIZCTEOSA-N
InChI
InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1
IUPAC Name
(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,4,7,8-tetrahydropteridin-4-one
SMILES
C[C@@]1(CCC2=CC=CC=C2)NC2=C(N=C1CO)C(=O)NC(N)=N2

References

General References
Not Available
PubChem Compound
4369143
PubChem Substance
46506687
ChemSpider
3571843
ZINC
ZINC000003871289
PDBe Ligand
87Y
PDB Entries
1dy3

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.176 mg/mLALOGPS
logP0.63ALOGPS
logP1.22Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.62Chemaxon
pKa (Strongest Basic)0.71Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area112.1 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity96.28 m3·mol-1Chemaxon
Polarizability32.9 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9917
Blood Brain Barrier-0.5601
Caco-2 permeable-0.6821
P-glycoprotein substrateSubstrate0.8223
P-glycoprotein inhibitor INon-inhibitor0.856
P-glycoprotein inhibitor IINon-inhibitor0.9154
Renal organic cation transporterNon-inhibitor0.7275
CYP450 2C9 substrateNon-substrate0.6538
CYP450 2D6 substrateNon-substrate0.7591
CYP450 3A4 substrateNon-substrate0.5167
CYP450 1A2 substrateNon-inhibitor0.6791
CYP450 2C9 inhibitorNon-inhibitor0.7329
CYP450 2D6 inhibitorNon-inhibitor0.8104
CYP450 2C19 inhibitorNon-inhibitor0.7035
CYP450 3A4 inhibitorNon-inhibitor0.6417
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8999
Ames testNon AMES toxic0.5866
CarcinogenicityNon-carcinogens0.9052
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6633 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9732
hERG inhibition (predictor II)Non-inhibitor0.7389
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-9aa2cef9be0d5c9d7587
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-4509806a279d8ad9f9e2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0391000000-2baa0346f091a1502afb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0297000000-fa861001c6e625af451e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3590000000-9cae7cd1f49778f92203
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mo-6980000000-9a4e3428d407cfb81485
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.75273
predicted
DeepCCS 1.0 (2019)
[M+H]+168.11073
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.01366
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Not Available
Gene Name
folK
Uniprot ID
P26281
Uniprot Name
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
Molecular Weight
18078.61 Da
References
  1. 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 11, 2007 17:48 / Updated at June 12, 2020 16:52