6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

Identification

Generic Name
6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
DrugBank Accession Number
DB08144
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 395.052
Monoisotopic: 392.922470607
Chemical Formula
C13H9Br2N5
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 / Bromobenzenes / Aminopyrimidines and derivatives / Aminopyridines and derivatives / Imidolactams / Aryl bromides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds
show 2 more
Substituents
3-phenylpyridine / Amine / Aminopyridine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid / Bromobenzene
show 14 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
HGIPWJYTPOHUGK-UHFFFAOYSA-N
InChI
InChI=1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)
IUPAC Name
6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
SMILES
NC1=NC2=NC(N)=C(C=C2C=N1)C1=C(Br)C=CC=C1Br

References

General References
Not Available
PubChem Compound
5328120
PubChem Substance
99444615
ChemSpider
4485287
BindingDB
3436
ChEMBL
CHEMBL57531
ZINC
ZINC000013862907
PDBe Ligand
LZJ
PDB Entries
2v58

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 Solubility0.0318 mg/mLALOGPS
logP3.02ALOGPS
logP3.33Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)15.82Chemaxon
pKa (Strongest Basic)4.49Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area90.71 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity88.26 m3·mol-1Chemaxon
Polarizability31.16 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+0.9163
Caco-2 permeable+0.6861
P-glycoprotein substrateNon-substrate0.7218
P-glycoprotein inhibitor INon-inhibitor0.8114
P-glycoprotein inhibitor IINon-inhibitor0.7681
Renal organic cation transporterNon-inhibitor0.8159
CYP450 2C9 substrateNon-substrate0.9121
CYP450 2D6 substrateNon-substrate0.8951
CYP450 3A4 substrateNon-substrate0.7103
CYP450 1A2 substrateInhibitor0.8838
CYP450 2C9 inhibitorNon-inhibitor0.6169
CYP450 2D6 inhibitorNon-inhibitor0.8537
CYP450 2C19 inhibitorInhibitor0.6591
CYP450 3A4 inhibitorNon-inhibitor0.8051
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6433
Ames testNon AMES toxic0.6694
CarcinogenicityNon-carcinogens0.9014
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.8392 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9688
hERG inhibition (predictor II)Non-inhibitor0.7339
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-MSsplash10-0uxu-0109000000-98eea48e4a12611f9eae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-d1931e7f5961fb765c32
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-7fade6fff92bee795b04
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-c22f5ba2cb4337c3f6dd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-0009000000-0a769f8a4f8ba61f4e02
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ot-0049000000-dd39c6b60e177c11a5d0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-1000-0019000000-9055803a199ffde851c3
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]-160.41602
predicted
DeepCCS 1.0 (2019)
[M+H]+162.77403
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.86717
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