7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine

Identification

Generic Name
7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine
DrugBank Accession Number
DB08146
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 289.3345
Monoisotopic: 289.132745505
Chemical Formula
C17H15N5
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBiotin carboxylaseNot 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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Phenylpyridines
Direct Parent
Phenylpyridines
Alternative Parents
Pyrido[2,3-d]pyrimidines / Dialkylarylamines / Aminopyrimidines and derivatives / Aminopyridines and derivatives / Imidolactams / Benzene and substituted derivatives / Pyrrolines / Heteroaromatic compounds / Azacyclic compounds / Primary amines
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Substituents
3-phenylpyridine / Amine / Aminopyridine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Heteroaromatic compound / Hydrocarbon derivative
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QFWNOFXQNCLFBC-UHFFFAOYSA-N
InChI
InChI=1S/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)
IUPAC Name
7-(2,5-dihydro-1H-pyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine
SMILES
NC1=NC2=C(C=N1)C=C(C1=CC=CC=C1)C(=N2)N1CC=CC1

References

General References
Not Available
PubChem Compound
46937128
PubChem Substance
99444617
ChemSpider
25058902
ZINC
ZINC000100036409
PDBe Ligand
LZL
PDB Entries
2v5a

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 Solubility0.222 mg/mLALOGPS
logP3.28ALOGPS
logP3.09Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)15.82Chemaxon
pKa (Strongest Basic)4.48Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area67.93 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity91.09 m3·mol-1Chemaxon
Polarizability31.41 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9865
Caco-2 permeable+0.6811
P-glycoprotein substrateNon-substrate0.512
P-glycoprotein inhibitor INon-inhibitor0.8014
P-glycoprotein inhibitor IIInhibitor0.5943
Renal organic cation transporterNon-inhibitor0.5164
CYP450 2C9 substrateNon-substrate0.8682
CYP450 2D6 substrateNon-substrate0.7893
CYP450 3A4 substrateNon-substrate0.6057
CYP450 1A2 substrateInhibitor0.9124
CYP450 2C9 inhibitorNon-inhibitor0.7597
CYP450 2D6 inhibitorNon-inhibitor0.5187
CYP450 2C19 inhibitorInhibitor0.7965
CYP450 3A4 inhibitorNon-inhibitor0.8911
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8215
Ames testAMES toxic0.6831
CarcinogenicityNon-carcinogens0.9265
BiodegradationNot ready biodegradable0.9949
Rat acute toxicity2.7426 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.774
hERG inhibition (predictor II)Inhibitor0.5804
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-0290000000-e299917ed57ab193a2bb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-bfa5eac19a522141ae94
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-915d00820cb5be473cca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-c6ba26576b5217463d07
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-ebc8b9cc93917d8cf53a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0lxw-0290000000-3bdf64d2cfde1c50c60d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01p7-1290000000-84f857c53a94371c0e9a
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]-165.08885
predicted
DeepCCS 1.0 (2019)
[M+H]+167.44685
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.3036
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
Gene Name
accC
Uniprot ID
P24182
Uniprot Name
Biotin carboxylase
Molecular Weight
49320.32 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