Chelist Moleculee
cas:59-05-2
einecs:200-413-8
smiles:CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O
name:Methotrexate
MW:454.4393
formula:C20H22N8O5
InChi:
InChiKey:
SMARTS:
Other names
L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
Glutamic acid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, L-(+)- (8CI)
(+)-Amethopterin
(2S)-2-[[4-[[(2,4-Diaminopteridin-6-yl)methyl]methylamino]benzoyl]amino]pentanedioic acid
4-Amino-10-methylfolic acid
4-Amino-N10-methylfolic acid
4-Amino-N10-methylpteroylglutamic acid
Amethopterin
Amethopterine
Antifolan
CL 14377
EMT 25299
Emtexate
Emthexate PF
Emtrexate
L-Amethopterin
L-Methotrexate
Ledertrexate
MTX
Metatrexan
Methotrexat-Ebewe
Methotrexate
Methoxtrexate
Methylaminopterin
Mexate
N-[p-[[2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-(+)-glutamic acid
NSC 740
R 9985
Rheumatrex
Trexall

Search by similarity
Tanimoto index:
The algorithm applies nearest neighbor searching that finds molecules similar to the query object. The calculation applies the Tanimoto (or Jaccard) coefficient that is calculated by the following formula in the case of binary fingerprint (bit string) input: T(A,B) = NA&B/(NA+NB-NA&B) where NA and NB are the number of bits set in the bit strings of molecules A and B, respectively, NA&B is the number of bits that are set in both.

Inventory List where this chemical is present

TOXCAST PHASE II (535): US EPA ToxCast list - phase II (International Research Projects)
TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
Japanese TGx project (132): TG-GATEs (Genomics-Assisted Toxicity Evaluation System developed by the Toxicogenomics Project in Japan) (International Research Projects)
SEURAT-1 GC (19): SEURAT-1 Gold Compounds (EU Research Projects)
ECVAMes_Positives List (723): ECVAM Ames Positives List: EURL ECVAM Genotoxicity and Carcinogenicity Database of Ames Positive Chemicals (JRC Projects)