PD-0325901

Identification

Name
PD-0325901
Accession Number
DB07101  (DB11802)
Type
Small Molecule
Groups
Investigational
Description

PD-0325901 has been used in trials studying the treatment and basic science of Melanoma, Solid Tumour, Solid Tumors, Advanced Cancer, and Breast Neoplasms, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
PD 0325901 / PD 325901 / PD-325901 / PD0325901
Categories
Not Available
UNII
86K0J5AK6M
CAS number
391210-10-9
Weight
Average: 482.193
Monoisotopic: 481.995034981
Chemical Formula
C16H14F3IN2O4
InChI Key
SUDAHWBOROXANE-SECBINFHSA-N
InChI
InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
IUPAC Name
N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
SMILES
[H][[email protected]@](O)(CO)CONC(=O)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDual specificity mitogen-activated protein kinase kinase 1Not 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
9826528
PubChem Substance
99443572
ChemSpider
8002271
BindingDB
104963
ChEBI
88249
ChEMBL
CHEMBL507361
HET
4BM
PDB Entries
3eqg / 3vvh

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1No Longer AvailableNot AvailablePrior Treatment With PD-0325901 With Ongoing Clinical Response1
1RecruitingTreatmentColorectal Cancers / Tumors, Solid1
1TerminatedBasic ScienceCancer, Advanced1
1, 2Active Not RecruitingTreatmentKRAS Mutant Non-Small Cell Lung Cancer / Tumors, Solid1
1, 2RecruitingTreatmentColorectal Cancers1
1, 2TerminatedTreatmentColonic Neoplasms / Melanoma / Neoplasms, Breast1
2Active Not RecruitingTreatmentNeurofibromatosis Type 1 and Growing or Symptomatic, Inoperable PN1
2TerminatedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1

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 Solubility0.0313 mg/mLALOGPS
logP2.64ALOGPS
logP3.98ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.82 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity96.14 m3·mol-1ChemAxon
Polarizability37.56 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5
Blood Brain Barrier+0.8392
Caco-2 permeable-0.6
P-glycoprotein substrateNon-substrate0.64
P-glycoprotein inhibitor IInhibitor0.5271
P-glycoprotein inhibitor IINon-inhibitor0.9147
Renal organic cation transporterNon-inhibitor0.9092
CYP450 2C9 substrateNon-substrate0.817
CYP450 2D6 substrateNon-substrate0.8187
CYP450 3A4 substrateNon-substrate0.5428
CYP450 1A2 substrateNon-inhibitor0.6109
CYP450 2C9 inhibitorNon-inhibitor0.6785
CYP450 2D6 inhibitorNon-inhibitor0.8311
CYP450 2C19 inhibitorNon-inhibitor0.6555
CYP450 3A4 inhibitorInhibitor0.5929
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6663
Ames testNon AMES toxic0.5413
CarcinogenicityNon-carcinogens0.6816
BiodegradationNot ready biodegradable0.9951
Rat acute toxicity2.4033 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9907
hERG inhibition (predictor II)Non-inhibitor0.5746
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 aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Aminobenzoic acids and derivatives
Alternative Parents
3-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Aniline and substituted anilines / Benzoyl derivatives / Iodobenzenes / Fluorobenzenes / Aryl fluorides / Aryl iodides / Vinylogous amides / Secondary alcohols
show 9 more
Substituents
Aminobenzoic acid or derivatives / 3-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Benzoyl / Aniline or substituted anilines / Fluorobenzene / Halobenzene / Iodobenzene / Aryl fluoride
show 22 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Receptor signaling protein tyrosine phosphatase activity
Specific Function
Dual specificity protein kinase which acts as an essential component of the MAP kinase signal transduction pathway. Binding of extracellular ligands such as growth factors, cytokines and hormones t...
Gene Name
MAP2K1
Uniprot ID
Q02750
Uniprot Name
Dual specificity mitogen-activated protein kinase kinase 1
Molecular Weight
43438.65 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. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on December 01, 2017 15:46