Details of the Drug

General Information of Drug (ID: DMELK2A)

Drug Name

Methotrexate gamma-L-phenylalaninehydroxamic acid

Synonyms

CHEMBL396296; methotrexate gamma-L-phenylalaninehydroxamic 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)

616.6

Logarithm of the Partition Coefficient (xlogp)

-1.3

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C29H32N10O6
IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-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)N[C@@H](CC4=CC=CC=C4)C(=O)NO)C(=O)O
InChI: InChI=1S/C29H32N10O6/c1-39(15-18-14-32-25-23(33-18)24(30)36-29(31)37-25)19-9-7-17(8-10-19)26(41)35-20(28(43)44)11-12-22(40)34-21(27(42)38-45)13-16-5-3-2-4-6-16/h2-10,14,20-21,45H,11-13,15H2,1H3,(H,34,40)(H,35,41)(H,38,42)(H,43,44)(H4,30,31,32,36,37)/t20-,21-/m0/s1
InChIKey: QHQOEZXEZMHMER-SFTDATJTSA-N