Details of the Drug

General Information of Drug (ID: DMPYJLA)

Drug Name

Methotrexate gamma-L-proline-hydroxamic acid

Synonyms

CHEMBL388879; methotrexate gamma-L-proline-hydroxamic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

566.6

Logarithm of the Partition Coefficient (xlogp)

-2.5

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C25H30N10O6
IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[(2S)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]-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)N4CCC[C@H]4C(=O)NO)C(=O)O
InChI: InChI=1S/C25H30N10O6/c1-34(12-14-11-28-21-19(29-14)20(26)31-25(27)32-21)15-6-4-13(5-7-15)22(37)30-16(24(39)40)8-9-18(36)35-10-2-3-17(35)23(38)33-41/h4-7,11,16-17,41H,2-3,8-10,12H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H4,26,27,28,31,32)/t16-,17-/m0/s1
InChIKey: UYVVHTPVCDOQRA-IRXDYDNUSA-N

Cross-matching ID

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]

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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.