Sri-9439

Identification

Name
Sri-9439
Accession Number
DB03351  (EXPT02031)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 331.3745
Monoisotopic: 331.154543579
Chemical Formula
C18H17N7
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDihydrofolate reductaseNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446752
PubChem Substance
46506145
ChemSpider
394033
BindingDB
50107995
ChEMBL
CHEMBL151958
HET
LIH
PDB Entries
1kms

Clinical Trials

Clinical Trials
Not Available

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)5.14ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
show 2 more
Substituents
Aminoquinoline / Pyrido[2,3-d]pyrimidine / Pyridopyrimidine / Aminopyrimidine / Methylpyridine / Aralkylamine / Secondary aliphatic/aromatic amine / Pyridine / Imidolactam / Benzenoid
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. Dihydrofolate reductase
Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:12