METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE

Identification

Name
METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE
Accession Number
DB07689
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 436.4671
Monoisotopic: 436.197136674
Chemical Formula
C21H24N8O3
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPutative dehydrogenase/reductase SDR family member 4-like 2Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

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

Clinical Trials
Not Available

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 Solubility0.169 mg/mLALOGPS
logP1.5ALOGPS
logP0.11ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.87ChemAxon
pKa (Strongest Basic)3.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area162.24 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity121.65 m3·mol-1ChemAxon
Polarizability46.04 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9843
Blood Brain Barrier+0.867
Caco-2 permeable-0.7188
P-glycoprotein substrateSubstrate0.7655
P-glycoprotein inhibitor IInhibitor0.5917
P-glycoprotein inhibitor IINon-inhibitor0.6496
Renal organic cation transporterNon-inhibitor0.6328
CYP450 2C9 substrateNon-substrate0.8863
CYP450 2D6 substrateNon-substrate0.7751
CYP450 3A4 substrateNon-substrate0.5339
CYP450 1A2 substrateNon-inhibitor0.8179
CYP450 2C9 inhibitorNon-inhibitor0.6782
CYP450 2D6 inhibitorNon-inhibitor0.868
CYP450 2C19 inhibitorNon-inhibitor0.6144
CYP450 3A4 inhibitorNon-inhibitor0.8536
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.588
Ames testNon AMES toxic0.6464
CarcinogenicityNon-carcinogens0.9163
BiodegradationNot ready biodegradable0.9123
Rat acute toxicity2.5214 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7959
hERG inhibition (predictor II)Inhibitor0.8235
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-benzoylpiperidine / 1-benzoylpiperidine / Aminobenzamide / Aminobenzoic acid or derivatives / Pteridine / Benzamide / Benzoic acid or derivatives / N-acyl-piperidine / Piperidinecarboxylic acid / Phenylalkylamine
show 30 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  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. [PubMed:10592235]

Drug created on September 15, 2010 15:24 / Updated on March 01, 2020 20:03

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates