NAV

Sri-9439

Identification

Generic Name
Sri-9439
DrugBank Accession Number
DB03351
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 331.3745
Monoisotopic: 331.154543579
Chemical Formula
C18H17N7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydrofolate reductaseNot 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 aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Aminoquinolines and derivatives
Direct Parent
Aminoquinolines and derivatives
Alternative Parents
Pyrido[2,3-d]pyrimidines / Secondary alkylarylamines / Methylpyridines / Aralkylamines / Aminopyrimidines and derivatives / Imidolactams / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Primary amines
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Substituents
Amine / Aminopyrimidine / Aminoquinoline / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam
show 11 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
KMSATRJZEXNGDP-UHFFFAOYSA-N
InChI
InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)
IUPAC Name
5-methyl-6-{[(quinolin-5-yl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
SMILES
CC1=C(CNC2=CC=CC3=NC=CC=C23)C=NC2=NC(N)=NC(N)=C12

References

General References
Not Available
PubChem Compound
446752
PubChem Substance
46506145
ChemSpider
394033
BindingDB
50107995
ChEMBL
CHEMBL151958
ZINC
ZINC000012503486
PDBe Ligand
LIH
PDB Entries
1kms

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 Solubility0.0267 mg/mLALOGPS
logP2.09ALOGPS
logP2.02Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)16.06Chemaxon
pKa (Strongest Basic)5.12Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area115.63 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity101.65 m3·mol-1Chemaxon
Polarizability35.57 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+0.9306
Caco-2 permeable+0.5137
P-glycoprotein substrateSubstrate0.5257
P-glycoprotein inhibitor INon-inhibitor0.7636
P-glycoprotein inhibitor IINon-inhibitor0.618
Renal organic cation transporterNon-inhibitor0.6727
CYP450 2C9 substrateNon-substrate0.8313
CYP450 2D6 substrateNon-substrate0.8258
CYP450 3A4 substrateNon-substrate0.7092
CYP450 1A2 substrateInhibitor0.9027
CYP450 2C9 inhibitorNon-inhibitor0.9508
CYP450 2D6 inhibitorNon-inhibitor0.5747
CYP450 2C19 inhibitorNon-inhibitor0.8086
CYP450 3A4 inhibitorNon-inhibitor0.7898
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7019
Ames testNon AMES toxic0.6934
CarcinogenicityNon-carcinogens0.9119
BiodegradationNot ready biodegradable0.9881
Rat acute toxicity3.1004 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9041
hERG inhibition (predictor II)Non-inhibitor0.6802
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-0009000000-4e1facd9de00272a6d04
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0019000000-a7bbef269f8feec3d77c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-d6b08e9518f09857111b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0129000000-ea4ab0feeb30c133a9d1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-0933000000-a7f210d0b2eddb7cc37f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-9352000000-8b6c3d71659b9460ddc8
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]-175.73372
predicted
DeepCCS 1.0 (2019)
[M+H]+178.09172
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.12257
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dihydrofolate reductase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Nadph binding
Specific Function
Key enzyme in folate metabolism. Contributes to the de novo mitochondrial thymidylate biosynthesis pathway. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA pre...
Gene Name
DHFR
Uniprot ID
P00374
Uniprot Name
Dihydrofolate reductase
Molecular Weight
21452.61 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52