3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE

Identification

Generic Name
3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE
DrugBank Accession Number
DB08017
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 284.3562
Monoisotopic: 284.163711282
Chemical Formula
C16H20N4O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot AvailableHRV-14
UGenome polyproteinNot AvailableHRV-1A
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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines / Dialkylarylamines / Aniline and substituted anilines / Aminotoluenes / Aminopyridazines / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds
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Substituents
Alkyl aryl ether / Amine / Aminopyridazine / Aminotoluene / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Ether
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
N-arylpiperazine, pyridazines (CHEBI:43659)
Affected organisms
Not Available

Chemical Identifiers

UNII
HK76HE61AQ
CAS number
Not Available
InChI Key
DDOAUTHWSCUHQA-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3
IUPAC Name
3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine
SMILES
COC1=NN=C(C=C1)N1CCN(CC1)C1=CC(C)=CC=C1

References

General References
Not Available
PubChem Compound
127504
PubChem Substance
99444488
ChemSpider
113127
PDBe Ligand
JEN
PDB Entries
1r09 / 2hwf

Clinical Trials

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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns

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 Solubility0.488 mg/mLALOGPS
logP2.91ALOGPS
logP3.17Chemaxon
logS-2.8ALOGPS
pKa (Strongest Basic)3.44Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area41.49 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity86.87 m3·mol-1Chemaxon
Polarizability31.96 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9924
Caco-2 permeable+0.52
P-glycoprotein substrateSubstrate0.6473
P-glycoprotein inhibitor INon-inhibitor0.6314
P-glycoprotein inhibitor IINon-inhibitor0.8758
Renal organic cation transporterInhibitor0.5115
CYP450 2C9 substrateNon-substrate0.8356
CYP450 2D6 substrateNon-substrate0.6365
CYP450 3A4 substrateSubstrate0.6872
CYP450 1A2 substrateInhibitor0.558
CYP450 2C9 inhibitorNon-inhibitor0.5989
CYP450 2D6 inhibitorNon-inhibitor0.9216
CYP450 2C19 inhibitorNon-inhibitor0.5228
CYP450 3A4 inhibitorNon-inhibitor0.8213
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7064
Ames testNon AMES toxic0.6136
CarcinogenicityNon-carcinogens0.8745
BiodegradationNot ready biodegradable0.9963
Rat acute toxicity2.5088 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6181
hERG inhibition (predictor II)Inhibitor0.6883
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/MSsplash10-000i-0090000000-a5bdc18d78d8b44cf8f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-0090000000-57eb658e65f56b1d2d41
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-db70da9c9f26d0ad2b7a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-90b3555552f631aae5b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fg9-0930000000-d45603c9c1c1fa8168a3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-0950000000-34e5d4e035ad25cb467d
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]-187.9622936
predicted
DarkChem Lite v0.1.0
[M-H]-167.47716
predicted
DeepCCS 1.0 (2019)
[M+H]+187.4792936
predicted
DarkChem Lite v0.1.0
[M+H]+169.83514
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.1612936
predicted
DarkChem Lite v0.1.0
[M+Na]+175.9283
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
HRV-14
Pharmacological action
Unknown
General Function
Structural molecule activity
Specific Function
Capsid protein VP1: Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3. The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and en...
Gene Name
Not Available
Uniprot ID
P03303
Uniprot Name
Genome polyprotein
Molecular Weight
242989.38 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]
Kind
Protein
Organism
HRV-1A
Pharmacological action
Unknown
General Function
Capsid protein VP1: Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3. The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and enclosing the viral positive strand RNA genome. Capsid protein VP1 mainly forms the vertices of the capsid. Capsid protein VP1 interacts with host cell receptor to provide virion attachment to target host cells. This attachment induces virion internalization. Tyrosine kinases are probably involved in the entry process. After binding to its receptor, the capsid undergoes conformational changes. Capsid protein VP1 N-terminus (that contains an amphipathic alpha-helix) and capsid protein VP4 are externalized. Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm. After genome has been released, the channel shrinks (By similarity).
Specific Function
Atp binding
Gene Name
Not Available
Uniprot ID
P23008
Uniprot Name
Genome polyprotein
Molecular Weight
Not Available
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 15, 2010 21:27 / Updated at June 12, 2020 16:52