Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Mirdametinib
- DrugBank Accession Number
- DB07101
- Background
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.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Mirdametinib (DB07101)
- Weight
- Average: 482.193
Monoisotopic: 481.995034981 - Chemical Formula
- C16H14F3IN2O4
- Synonyms
- Benzamide, N-((2R)-2,3-dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)-
- N-[(2R)-2,3 Dihydroxypropoxy]-3,4 Difluro-2 -[(2-Fluoro-4-Iodophenyl)Amino] Benzamide
- PD 0325901
- PD-0325901
- PD0325901
- External IDs
- PD 0325901
- PD 325901
- PD-325901
- PD0325901
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDual specificity mitogen-activated protein kinase kinase 1 Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- Chemical TaxonomyProvided by Classyfire
- 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
- 1,2-diol / 3-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Alcohol / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl fluoride show 22 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 86K0J5AK6M
- CAS number
- 391210-10-9
- 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][C@@](O)(CO)CONC(=O)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9826528
- PubChem Substance
- 99443572
- ChemSpider
- 8002271
- BindingDB
- 104963
- ChEBI
- 88249
- ChEMBL
- CHEMBL507361
- ZINC
- ZINC000003938683
- PDBe Ligand
- 4BM
- PDB Entries
- 3eqg / 3vvh / 7juu / 7jv0 / 7m0x
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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
Property Value Source Water Solubility 0.0313 mg/mL ALOGPS logP 2.64 ALOGPS logP 3.98 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 11.97 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 90.82 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 96.14 m3·mol-1 Chemaxon Polarizability 37.56 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5 Blood Brain Barrier + 0.8392 Caco-2 permeable - 0.6 P-glycoprotein substrate Non-substrate 0.64 P-glycoprotein inhibitor I Inhibitor 0.5271 P-glycoprotein inhibitor II Non-inhibitor 0.9147 Renal organic cation transporter Non-inhibitor 0.9092 CYP450 2C9 substrate Non-substrate 0.817 CYP450 2D6 substrate Non-substrate 0.8187 CYP450 3A4 substrate Non-substrate 0.5428 CYP450 1A2 substrate Non-inhibitor 0.6109 CYP450 2C9 inhibitor Non-inhibitor 0.6785 CYP450 2D6 inhibitor Non-inhibitor 0.8311 CYP450 2C19 inhibitor Non-inhibitor 0.6555 CYP450 3A4 inhibitor Inhibitor 0.5929 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6663 Ames test Non AMES toxic 0.5413 Carcinogenicity Non-carcinogens 0.6816 Biodegradation Not ready biodegradable 0.9951 Rat acute toxicity 2.4033 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9907 hERG inhibition (predictor II) Non-inhibitor 0.5746
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0001900000-ddcdfb95eef8e360ab6a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0001900000-1fb84d4fb533c7125c2f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009500000-87d42ccff2746cc27e73 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-056a-0209600000-c3f5b78bb5831ad437a1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00bi-2809300000-1f39328bac6b4e4f52fc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-80e50e986d17f3fd43e4 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.05722 predictedDeepCCS 1.0 (2019) [M+H]+ 195.4152 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.97757 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 to their cell-surface receptors activates RAS and this initiates RAF1 activation. RAF1 then further activates the dual-specificity protein kinases MAP2K1/MEK1 and MAP2K2/MEK2. Both MAP2K1/MEK1 and MAP2K2/MEK2 function specifically in the MAPK/ERK cascade, and catalyze the concomitant phosphorylation of a threonine and a tyrosine residue in a Thr-Glu-Tyr sequence located in the extracellular signal-regulated kinases MAPK3/ERK1 and MAPK1/ERK2, leading to their activation and further transduction of the signal within the MAPK/ERK cascade. Activates BRAF in a KSR1 or KSR2-dependent manner; by binding to KSR1 or KSR2 releases the inhibitory intramolecular interaction between KSR1 or KSR2 protein kinase and N-terminal domains which promotes KSR1 or KSR2-BRAF dimerization and BRAF activation (PubMed:29433126). Depending on the cellular context, this pathway mediates diverse biological functions such as cell growth, adhesion, survival and differentiation, predominantly through the regulation of transcription, metabolism and cytoskeletal rearrangements. One target of the MAPK/ERK cascade is peroxisome proliferator-activated receptor gamma (PPARG), a nuclear receptor that promotes differentiation and apoptosis. MAP2K1/MEK1 has been shown to export PPARG from the nucleus. The MAPK/ERK cascade is also involved in the regulation of endosomal dynamics, including lysosome processing and endosome cycling through the perinuclear recycling compartment (PNRC), as well as in the fragmentation of the Golgi apparatus during mitosis
- Specific Function
- Atp binding
- Gene Name
- MAP2K1
- Uniprot ID
- Q02750
- Uniprot Name
- Dual specificity mitogen-activated protein kinase kinase 1
- Molecular Weight
- 43438.65 Da
References
- 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 September 15, 2010 21:18 / Updated at July 18, 2023 22:56