| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 31 | Yes |
Popular Name: Pemetrexed Disodium Pemetrexed Disodium
Find On: PubMed — Wikipedia — Google
CAS Numbers: 130800-90-7 , 137281-23-3 , 137281-23-3/150399-23-8 , 150399-23-8 , 150399-23-8 , 357166-29-1 , 357166-30-4 , [150399-23-8] , [357166-29-1] , [357166-30-4]
(S)-2-(4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic
137281-23-3; Alimta (TN); D07472; Pemetrexed (INN); Pemetrexed (TN)
Alimta (TN); D06503; Pemetrexed disodium heptahydrate; Pemetrexed sodium hydrate (JAN)
AMINOOXODIHYDROPYRROLOPYRIMIDINYLETHYLBENZAMIDOPENTANEDIOI
AMINOOXODIHYDROPYRROLOPYRIMIDINYLETHYLBENZAMIDOPENTANEDIOICACI
N-{4-[2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-D-glutamic acid
Pemetrexed disodium 2.5 hydrate
Pemetrexed Disodium Heptahydrate
Pemetrexed disodium hepthydrate
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -1.53 | 8.7 | -125.85 | 5 | 11 | -2 | 197 | 425.401 | 9 | ↓ |
| Lo Low (pH 4.5-6) | -1.53 | 6.72 | -70.62 | 6 | 11 | -1 | 194 | 426.409 | 9 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Indications | anticancer | KeyOrganics Bioactives |
| biological_use | Antineoplastic agent | IBScreen Bioactives |
| Therapy | antineoplastic, thymidylate synthase inhibitor | SMDC Pharmakon |
| Target | DHFR, DNA/RNA Synthesis | Selleck Chemicals |
| Warnings | IRRITANT | Matrix Scientific |
| mechanism | Thymidylate synthase inhibitor | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS-1-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 460 | 0.29 | Binding ≤ 10μM |
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7 | 0.37 | Binding ≤ 10μM |
| PUR2-1-E | GAR Transformylase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 380 | 0.29 | Binding ≤ 10μM |
| TYSY-1-E | Thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 340 | 0.29 | Binding ≤ 10μM |
| DYR-1-B | Dihydrofolate Reductase (cluster #1 Of 4), Bacterial | Bacteria | 2300 | 0.25 | Binding ≤ 10μM |
| TYSY-1-B | Thymidylate Synthase (cluster #1 Of 1), Bacterial | Bacteria | 1100 | 0.27 | Binding ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 16 | 0.35 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 22 | 0.35 | Functional ≤ 10μM |
| Z80409-1-O | R2 (cluster #1 Of 1), Other | Other | 894 | 0.27 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 68 | 0.32 | Functional ≤ 10μM |
| Z80409-1-O | R2 (cluster #1 Of 1), Other | Other | 894 | 0.27 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 430 | 0.29 | Binding ≤ 1μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 7 | 0.37 | Binding ≤ 1μM |
| PUR2_HUMAN | P22102 | GAR Transformylase, Human | 30 | 0.34 | Binding ≤ 1μM |
| TYSY_MOUSE | P07607 | Thymidylate Synthase, Mouse | 340 | 0.29 | Binding ≤ 1μM |
| TYSY_HUMAN | P04818 | Thymidylate Synthase, Human | 1.3 | 0.40 | Binding ≤ 1μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 1400 | 0.26 | Binding ≤ 10μM |
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 2300 | 0.25 | Binding ≤ 10μM |
| DYR_ECOLI | P0ABQ4 | Dihydrofolate Reductase, Ecoli | 2300 | 0.25 | Binding ≤ 10μM |
| PUR2_HUMAN | P22102 | GAR Transformylase, Human | 30 | 0.34 | Binding ≤ 10μM |
| TYSY_MOUSE | P07607 | Thymidylate Synthase, Mouse | 340 | 0.29 | Binding ≤ 10μM |
| TYSY_HUMAN | P04818 | Thymidylate Synthase, Human | 1.3 | 0.40 | Binding ≤ 10μM |
| TYSY_ECOLI | P0A884 | Thymidylate Synthase, Ecoli | 1100 | 0.27 | Binding ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 16 | 0.35 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 327 | 0.29 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 22 | 0.35 | Functional ≤ 10μM |
| Z80409 | Z80409 | R2 | 13.2 | 0.36 | Functional ≤ 10μM |
| Z80409 | Z80409 | R2 | 894 | 0.27 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Metabolism of folate and pterines | |
| Purine ribonucleoside monophosphate biosynthesis | |
| Pyrimidine biosynthesis | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |
