Sri-9662

Identification

Generic Name
Sri-9662
DrugBank Accession Number
DB03060
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 337.3758
Monoisotopic: 337.153874877
Chemical Formula
C18H19N5O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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 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
Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dimethoxybenzene / Ether / Heteroaromatic compound
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
pyridopyrimidine (CHEBI:43729)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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-[(1Z)-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

References

General References
Not Available
PubChem Compound
446753
PubChem Substance
46506463
ChemSpider
394034
ZINC
ZINC000005891398
PDBe Ligand
LII
PDB Entries
1kmv

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 Solubility0.0273 mg/mLALOGPS
logP2.65ALOGPS
logP2.69Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)16.06Chemaxon
pKa (Strongest Basic)2.64Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area109.17 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity101.3 m3·mol-1Chemaxon
Polarizability35.54 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/MSsplash10-000i-0009000000-0b231c002493cc3c8e20
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-88bb3dd418767659c006
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0019000000-0429bbb76335d523b37b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0095000000-7a0ceb80a36ed57d3d59
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-024i-0293000000-da0bdbe13d2178f1d3c5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-2091000000-a8b2f7fabdd62628f87d
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]-189.80742
predicted
DeepCCS 1.0 (2019)
[M+H]+192.21175
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.37291
predicted
DeepCCS 1.0 (2019)

Targets

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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