Sri-9662

Identification

Name
Sri-9662
Accession Number
DB03060  (EXPT02032)
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: 337.3758
Monoisotopic: 337.153874877
Chemical Formula
C18H19N5O2
InChI Key
WNDJHUNKXPAREB-PLNGDYQASA-N
InChI
InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-
IUPAC Name
6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILES
COC1=CC(\C=C/C2=C(C)C3=C(N)N=C(N)N=C3N=C2)=C(OC)C=C1

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
446753
PubChem Substance
46506463
ChemSpider
394034
HET
LII
PDB Entries
1kmv

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 Solubility0.0273 mg/mLALOGPS
logP2.65ALOGPS
logP2.69ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)16.06ChemAxon
pKa (Strongest Basic)3.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area109.17 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity101.3 m3·mol-1ChemAxon
Polarizability35.55 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+0.9121
Caco-2 permeable+0.727
P-glycoprotein substrateNon-substrate0.5551
P-glycoprotein inhibitor INon-inhibitor0.6398
P-glycoprotein inhibitor IINon-inhibitor0.5718
Renal organic cation transporterNon-inhibitor0.8474
CYP450 2C9 substrateNon-substrate0.8429
CYP450 2D6 substrateNon-substrate0.8374
CYP450 3A4 substrateSubstrate0.512
CYP450 1A2 substrateInhibitor0.7476
CYP450 2C9 inhibitorNon-inhibitor0.6021
CYP450 2D6 inhibitorNon-inhibitor0.8477
CYP450 2C19 inhibitorNon-inhibitor0.6876
CYP450 3A4 inhibitorNon-inhibitor0.6026
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5995
Ames testAMES toxic0.697
CarcinogenicityNon-carcinogens0.9437
BiodegradationNot ready biodegradable0.9948
Rat acute toxicity2.4597 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8268
hERG inhibition (predictor II)Non-inhibitor0.6943
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 pyrido[2,3-d]pyrimidines. These are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridopyrimidines
Sub Class
Pyrido[2,3-d]pyrimidines
Direct Parent
Pyrido[2,3-d]pyrimidines
Alternative Parents
Dimethoxybenzenes / Styrenes / Phenoxy compounds / Anisoles / Methylpyridines / Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Azacyclic compounds
show 3 more
Substituents
Dimethoxybenzene / P-dimethoxybenzene / Pyrido[2,3-d]pyrimidine / Phenol ether / Styrene / Phenoxy compound / Methoxybenzene / Anisole / Alkyl aryl ether / Methylpyridine
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
pyridopyrimidine (CHEBI:43729)

Targets

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 15:07