Methotrexate - Small Molecule (ID:10264-101)
| HMS LINCS ID: |
10264-101
|
| Name: | Methotrexate |
| Alternative Names: | Rheumatrex; Trexall; Amethopterin; MTX |
| LINCS ID: | LSM-5690 |
| PubChem CID: | 126941 |
| ChEBI ID: | |
| ChEMBL ID: | 34259 |
| Molecular Mass: | 454.17 |
| InChi: | InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 |
| InChi Key: | FBOZXECLQNJBKD-ZDUSSCGKSA-N |
| SMILES: | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| Relevant Citations: | |
| Comments: | |
| Date Publicly Available: | |
| Most Recent Update: | 2017-05-09 |
Target Affinity:
(see Study 20000)| Target Affinity Spectrum Value | HUGO Gene Name |
|---|---|
Dhfr, Dhfr, DHFR, DHFR, DHFR | |
2 (equivalent to 100 nM ≤ Kd < 1µM) | FOLR1, FOLR2, SLC46A1 |
3 (equivalent to 1µM ≤ Kd < 10 µM) | RFC1, SLC19A1 |
10 (confirmed non-binding) |
Batch Information for HMSL10264-101-1:
| HMS LINCS Batch ID: | 10264-101-1 |
| Provider: | Tocris |
| Provider Batch ID: | |
| Salt: | 101 |
| Molecular Formula: | C20H22N8O5 |
| Molecular Weight: | 454.44 |
| Purity: | |
| Purification Method: | |
| Chemical Synthesis Reference: | |
| Comments: | |
| Date Publicly Available: | 2012-11-14 |
| Most Recent Update: | 2016-12-02 |
(Kd <100 nM)