4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one

Identification

Generic Name
4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
DrugBank Accession Number
DB08058
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 380.4154
Monoisotopic: 380.164854141
Chemical Formula
C21H21FN4O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPoly [ADP-ribose] polymerase 3Not 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

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 phthalazinones. These are compounds containing a phthalazine bearing a ketone group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Phthalazinones
Alternative Parents
2-halobenzoic acids and derivatives / Benzamides / Benzoyl derivatives / Pyridazinones / 1,4-diazepanes / Fluorobenzenes / Aryl fluorides / Vinylogous halides / Tertiary carboxylic acid amides / Heteroaromatic compounds
show 9 more
Substituents
1,4-diazepane / 2-halobenzoic acid or derivatives / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzamide / Benzenoid
show 27 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
HGEPGGJUGUMFHT-UHFFFAOYSA-N
InChI
InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
IUPAC Name
4-{[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one
SMILES
FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCCNCC1

References

General References
Not Available
PubChem Compound
11291932
PubChem Substance
99444529
ChemSpider
9466918
BindingDB
27533
ChEMBL
CHEMBL380648
ZINC
ZINC000003821234
PDBe Ligand
KU8
PDB Entries
3c49

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 Solubility0.0585 mg/mLALOGPS
logP1.69ALOGPS
logP1.44Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.98Chemaxon
pKa (Strongest Basic)8.61Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area73.8 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity105.43 m3·mol-1Chemaxon
Polarizability38.81 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9916
Blood Brain Barrier+0.877
Caco-2 permeable-0.7191
P-glycoprotein substrateSubstrate0.7813
P-glycoprotein inhibitor IInhibitor0.8778
P-glycoprotein inhibitor IINon-inhibitor0.653
Renal organic cation transporterNon-inhibitor0.5263
CYP450 2C9 substrateNon-substrate0.8876
CYP450 2D6 substrateNon-substrate0.6714
CYP450 3A4 substrateSubstrate0.5874
CYP450 1A2 substrateNon-inhibitor0.7487
CYP450 2C9 inhibitorInhibitor0.5084
CYP450 2D6 inhibitorNon-inhibitor0.576
CYP450 2C19 inhibitorNon-inhibitor0.669
CYP450 3A4 inhibitorInhibitor0.571
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8083
Ames testNon AMES toxic0.6119
CarcinogenicityNon-carcinogens0.8361
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5102 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7309
hERG inhibition (predictor II)Inhibitor0.904
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/MSsplash10-001i-0009000000-d7f757314777704b8550
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0550-0079000000-7e17fee93749b8a7b0a8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ai-0029000000-a0719a4421a7cbbb4542
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00vj-0119000000-b4ea036dd9d95af06a14
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2294000000-a14dce683a36936d2650
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-3319000000-7693e017f37544544ea7
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]-181.61226
predicted
DeepCCS 1.0 (2019)
[M+H]+183.99144
predicted
DeepCCS 1.0 (2019)
[M+Na]+191.1526
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Nad+ adp-ribosyltransferase activity
Specific Function
Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
Gene Name
PARP3
Uniprot ID
Q9Y6F1
Uniprot Name
Poly [ADP-ribose] polymerase 3
Molecular Weight
60069.7 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 15, 2010 21:28 / Updated at June 12, 2020 16:52