PEMETREXED DISODIUM

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Trade Names:
Synonyms:
Status: Approved (2004)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 2PKU919BA9
Parent Compound: PEMETREXED

Structure
InChI Key NYDXNILOWQXUOF-GXKRWWSZSA-L
Smile Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+]
InChI
InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19N5Na2O6
Molecular Weight 471.38
AlogP 0.67
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 191.26
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Dihydrofolate reductase inhibitor DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 2040 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Non-Small-Cell Lung 4 D002289 ClinicalTrials
Neoplasm Metastasis 3 D009362 ClinicalTrials
Mesothelioma 3 D008654 ClinicalTrials
Lung Neoplasms 3 D008175 ClinicalTrials
Lung Neoplasms 3 D008175 ClinicalTrials
Carcinoma, Squamous Cell 3 D002294 ClinicalTrials
Mesothelioma 3 D008654 ClinicalTrials
Pancreatic Neoplasms 3 D010190 ClinicalTrials
Pancreatic Neoplasms 3 D010190 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Gestational Trophoblastic Disease 2 D031901 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Urinary Bladder Neoplasms 2 D001749 ClinicalTrials
Peritoneal Neoplasms 2 D010534 ClinicalTrials
Uterine Cervical Neoplasms 2 D002583 ClinicalTrials
Urethral Neoplasms 2 D014523 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Salivary Gland Neoplasms 2 D012468 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Adenocarcinoma of Lung 2 D000077192 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Urogenital Neoplasms 2 D014565 ClinicalTrials
Head and Neck Neoplasms 2 D006258 ClinicalTrials
Urinary Bladder Neoplasms 2 D001749 ClinicalTrials
Thymoma 2 D013945 ClinicalTrials
Thymoma 2 D013945 ClinicalTrials
Endometrial Neoplasms 2 D016889 ClinicalTrials
Adenocarcinoma, Bronchiolo-Alveolar 2 D002282 ClinicalTrials
Carcinoma, Large Cell 2 D018287 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Fallopian Tube Neoplasms 1 D005185 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
11.09
Respiratory, thoracic and mediastinal disorders
8.48
Blood and lymphatic system disorders
8.16
Gastrointestinal disorders
7.93
Injury, poisoning and procedural complications
7.59
Vascular disorders
7.02
Nervous system disorders
6.05
Metabolism and nutrition disorders
5.42
Skin and subcutaneous tissue disorders
5.01
Cardiac disorders
4.95
Investigations
4.72
Renal and urinary disorders
4.61
Infections and infestations
3.95
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
3.8
Immune system disorders
2.41
Psychiatric disorders
2.26
Musculoskeletal and connective tissue disorders
2.17

Cross References

Resources Reference
ChEBI 63722
ChEMBL CHEMBL2360464
EPA CompTox DTXSID8046660
FDA SRS 2PKU919BA9
PDB LYA
PubChem 101068009
SureChEMBL SCHEMBL18348
ZINC ZINC01540998
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