General Information of Drug (ID: DMP9UHT)

Drug Name
CH4474
Synonyms
Methotrexate hydrate; Methotrexate hydrate(1:x); 133073-73-1; L-Amethopterin hydrate; Methotrexate monohydrate; UNII-84DMZ3IHO0; 84DMZ3IHO0; Antifolan hydrate; MTX hydrate; L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [CAS]; 6745-93-3; Methylaminopterin hydrate; MLS001401431; 4-Amino-10-methylfolic acid hydrate; SMR000449324; Methotrexate trihydrate; Abitrexate(Methotrexate)/; AC1Q5QR4; AC1L4WT9; MLS000758248; L-Amethopterin hydrate, 98%; C20H22N8O5.xH2O; SCHEMBL1230252
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
2
Molecular Weight 472.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 13
Chemical Identifiers
Formula
C20H24N8O6
IUPAC Name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrate
Canonical 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.O
InChI
InChI=1S/C20H22N8O5.H2O/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);1H2/t13-;/m0./s1
InChIKey
FPJYMUQSRFJSEW-ZOWNYOTGSA-N
Cross-matching ID
PubChem CID
165528
CAS Number
6745-93-3
TTD ID
D0DD7N

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
TNF alpha converting enzyme (ADAM17) TT6AZXG ADA17_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
TNF alpha converting enzyme (ADAM17) DTT ADAM17 3.03E-08 0.15 0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Tumour necrosis factor-alpha converting enzyme (TACE) activity in human colonic epithelial cells. Clin Exp Immunol. 2004 Jan;135(1):146-53.