Details of the Drug

General Information of Drug (ID: DM8P526)

Drug Name
Methotrexate gamma-hydroxamic acid
Synonyms methotrexate gamma-hydroxamic acid; CHEMBL244883
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): 3 Molecular Weight (mw) 469.5
Logarithm of the Partition Coefficient (xlogp) -2.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C20H23N9O5
IUPAC Name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(hydroxyamino)-5-oxopentanoic acid
Canonical SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)NO)C(=O)O
InChI
InChI=1S/C20H23N9O5/c1-29(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(30)28-34/h2-5,8,13,34H,6-7,9H2,1H3,(H,25,31)(H,28,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKey
YUQBNZUBNMWBAQ-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
44428664
TTD ID
D0B0UI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-2 (MMP-2) TTLM12X MMP2_HUMAN Inhibitor [1]
Matrix metalloproteinase-9 (MMP-9) TT6X50U MMP9_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Methotrexate gamma-hydroxamate derivatives as potential dual target antitumor drugs. Bioorg Med Chem. 2007 Feb 1;15(3):1266-74.