| Compound Information | SONAR Target prediction |
| Name: | TRICHLORMETHINE |
| Unique Identifier: | SPE00300563 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 227.882 g/mol |
| X log p: | 1.695 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 3.24 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 1 |
| Rotatable Bond Count: | 6 |
| Canonical Smiles: | Cl.ClCCN(CCCl)CCCl |
| Source: | synthetic |
| Therapeutics: | antineoplastic, cytotoxic |
| Generic_name: | Mechlorethamine |
| Chemical_iupac_name: | 2-chloro-N-(2-chloroethyl)-N-methyl-ethanamine |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA450336 |
| Kegg_compound_id: | C07115 |
| Drugbank_id: | APRD00249 |
| Melting_point: | 108-111 oC |
| H2o_solubility: | 1.2E+004 mg/L |
| Logp: | 1.412 |
| Isoelectric_point: | 6.76 |
| Cas_registry_number: | 51-75-2 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C51752&Index=0&Type=Mass&Large=on |
| Drug_category: | Antineoplastic Agents, Alkylating; Chemical Warfare Agents; Alkylating Agents; Irritants; ATC:L01A |
| Indication: | For the palliative treatment of Hodgkin-s disease (Stages III and IV), lymphosarcoma, chronic myelocytic or chronic lymphocytic leukemia, polycythemia vera, mycosis fungoides, and bronchogenic carcinoma. Also for the palliative treatment of metastatic carcinoma resulting in effusion. |
| Pharmacology: | Mechlorethamine also known as mustine, nitrogen mustard, and HN2, is the prototype anticancer chemotherapeutic drug. Successful clinical use of mechlorethamine gave birth to the field of anticancer chemotherapy. The drug is an analogue of mustard gas and was derived from toxic gas warfare research. It belongs to the group of nitrogen mustard alkylating agents. Alkylating agents work by three different mechanisms all of which achieve the same end result - disruption of DNA function and cell death. |
| Mechanism_of_action: | Alkylating agents work by three different mechanisms: 1) attachment of alkyl groups to DNA bases, resulting in the DNA being fragmented by repair enzymes in their attempts to replace the alkylated bases, preventing DNA synthesis and RNA transcription from the affected DNA, 2) DNA damage via the formation of cross-links (bonds between atoms in the DNA) which prevents DNA from being separated for synthesis or transcription, and 3) the induction of mispairing of the nucleotides leading to mutations. Mechlorethamine is cell cycle phase-nonspecific. |
| Organisms_affected: | Humans and other mammals |
| Found: 161 active | as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [161] |
| Species: | 4932 |
| Condition: | SPE00240740 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.4972±0.0178898 |
| Normalized OD Score: sc h | 0.8666±0.0107335 |
| Z-Score: | -5.7425±0.113904 |
| p-Value: | 0.0000000103732 |
| Z-Factor: | -0.106598 |
| Fitness Defect: | 18.384 |
| Bioactivity Statement: | Active |
| ps |
| DBLink | Rows returned: 22 | 1 2 3 4 Next >> |
| 4033 | 2-chloro-N-(2-chloroethyl)-N-methyl-ethanamine |
| 5561 | 2-chloro-N,N-bis(2-chloroethyl)ethanamine |
| 5935 | 2-chloro-N-(2-chloroethyl)-N-methyl-ethanamine hydrochloride |
| 9533 | 2-chloro-N-(2-chloroethyl)ethanamine |
| 10848 | 2-chloro-N-(2-chloroethyl)-N-ethyl-ethanamine |
| 13186 | bis(2-chloroethyl)azanium chloride |
| internal high similarity DBLink | Rows returned: 1 |
| SPE01500375 | 1.0000 |
| active | Cluster 200 | Additional Members: 1 | Rows returned: 0 |
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