| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2008 | 32 | Yes |
Popular Name: Raltitrexed Raltitrexed
Find On: PubMed — Wikipedia — Google
CAS Numbers: 112887-68-0 , [112887-68-0]
112887-68-0; C11372; ICI D1694; Raltitrexed; Tomudex; ZD1694
112887-68-0; D01064; Raltitrexed (JAN/USAN/INN); Tomudex (TN)
Arkomedika brand of raltitrexed
AstraZeneca brand of raltitrexed
CPD000469217; RALTITREXED; SAM001246796
N-(5-(((3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)methylamino)-2-thenoyl)-L-glutamic acid
N-(5-(N-(3,4-Dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino)-2-thenoyl)-L-glutamic acid
| 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) | -0.67 | 6.8 | -126.25 | 2 | 10 | -2 | 158 | 456.48 | 9 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Antineoplastic agent | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 1.81e-02 g/l | DrugBank-approved |
| Purity | 99% | APIChem |
| biological_use | Antineoplastic agent | IBScreen Bioactives |
| Target | DNA/RNA Synthesis | Selleck Chemicals |
| Indications | large bowl cancer | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP010115r | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP010115r | NIH Clinical Collection via PubChem |
| 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 | 900 | 0.26 | Binding ≤ 10μM |
| TYSY-1-E | Thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 900 | 0.26 | Binding ≤ 10μM |
| TYSY-1-B | Thymidylate Synthase (cluster #1 Of 1), Bacterial | Bacteria | 5700 | 0.23 | Binding ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 960 | 0.26 | Functional ≤ 10μM |
| Z80409-1-O | R2 (cluster #1 Of 1), Other | Other | 100 | 0.31 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 6 | 0.36 | Functional ≤ 10μM |
| Z81133-1-O | L1210 (1565) (cluster #1 Of 1), Other | Other | 760 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 900 | 0.26 | Binding ≤ 1μM |
| TYSY_RAT | P45352 | Thymidylate Synthase, Rat | 900 | 0.26 | Binding ≤ 1μM |
| TYSY_MOUSE | P07607 | Thymidylate Synthase, Mouse | 670 | 0.27 | Binding ≤ 1μM |
| TYSY_HUMAN | P04818 | Thymidylate Synthase, Human | 1000 | 0.26 | Binding ≤ 1μM |
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 2300 | 0.25 | Binding ≤ 10μM |
| TYSY_RAT | P45352 | Thymidylate Synthase, Rat | 900 | 0.26 | Binding ≤ 10μM |
| TYSY_ECOLI | P0A884 | Thymidylate Synthase, Ecoli | 5700 | 0.23 | Binding ≤ 10μM |
| TYSY_MOUSE | P07607 | Thymidylate Synthase, Mouse | 670 | 0.27 | Binding ≤ 10μM |
| TYSY_HUMAN | P04818 | Thymidylate Synthase, Human | 1000 | 0.26 | Binding ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 22 | 0.34 | Functional ≤ 10μM |
| Z81133 | Z81133 | L1210 (1565) | 760 | 0.27 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 7 | 0.36 | Functional ≤ 10μM |
| Z80409 | Z80409 | R2 | 99.5 | 0.31 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Pyrimidine biosynthesis |
No pre-computed analogs available. Try a structural similarity search.