Details of the Drug

General Information of Drug (ID: DMH5SQV)

Drug Name

Folate gamma-L-proline-hydroxamic acid

Synonyms

CHEMBL388878

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): 2

Molecular Weight (mw)

553.5

Logarithm of the Partition Coefficient (xlogp)

-1.7

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C24H27N9O7
IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-4aH-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2S)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
Canonical SMILES: C1C[C@H](N(C1)C(=O)CC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=NC4C(=NC(=NC4=O)N)N=C3)C(=O)NO
InChI: InChI=1S/C24H27N9O7/c25-24-30-19-18(22(37)31-24)28-14(11-27-19)10-26-13-5-3-12(4-6-13)20(35)29-15(23(38)39)7-8-17(34)33-9-1-2-16(33)21(36)32-40/h3-6,11,15-16,18,26,40H,1-2,7-10H2,(H,29,35)(H,32,36)(H,38,39)(H2,25,31,37)/t15-,16-,18?/m0/s1
InChIKey: RDZUJKVCOZNTDE-MZQXSQAVSA-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-7 (MMP-7)	TTMTWOS	MMP7_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.