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Compound InformationSONAR Target prediction
Name:

MECHLORETHAMINE

Unique Identifier:SPE01500375
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:144.966 g/mol
X log p:1.183  (online calculus)
Lipinksi Failures0
TPSA3.24
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:1
Rotatable Bond Count:4
Canonical Smiles:CN(CCCl)CCCl
Source:synthetic
Therapeutics:antineoplastic, alkylating agent
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: 204 active | as graph: single | with analogs [1] << Back 51 52 53 54 55 56 57 58 59 60  Next >> [204]
Species: 4932
Condition: MSN5
Replicates: 2
Raw OD Value: r im 0.0416±0.000494975
Normalized OD Score: sc h 0.0626±0.000763419
Z-Score: -45.7247±2.31948
p-Value: 0
Z-Factor: 0.922985
Fitness Defect: INF
Bioactivity Statement: Toxic
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:18|G2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.70 Celcius
Date:2008-02-29 YYYY-MM-DD
Plate CH Control (+):0.041550000000000004±0.00141
Plate DMSO Control (-):0.655575±0.01528
Plate Z-Factor:0.9186
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DBLink | Rows returned: 222 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
SPE00300563 1.0000

active | Cluster 13376 | Additional Members: 2 | Rows returned: 1
LAT003F03 0

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