Details of the Drug

General Information of Drug (ID: DM32O0L)

Drug Name

Edatrexate

Synonyms

EDATREXATE; 80576-83-6; TCMDC-137768; GNF-Pf-63; CHEMBL296373; 10-Ethyl-10-deazaaminopterin; CGP-30694; Edatrexate [USAN:INN]; Edatrexatum [INN-Latin]; Edatrexato [INN-Spanish]; Edatrexatum; Edatrexato; CGP 30694; EDX; psylliumseed; N-(p-(1-((2,4-Diamino-6-pteridinyl)methyl)propyl)benzoyl)-L-glutamic acid; L-Glutamic acid, N-(4-(1-((2,4-diamino-6-pteridinyl)methyl)propyl)benzoyl)-; AC1OCESK; Edatrexate (USAN/INN); SCHEMBL4676; 10-ethyl-10-deazaaminopterine; CHEBI:135757

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): 1

Molecular Weight (mw)

467.5

Logarithm of the Partition Coefficient (xlogp)

-0.4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

11

ADMET Property

MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 4.23 micromolar/kg/day [2]

Chemical Identifiers

Formula: C22H25N7O5
IUPAC Name: (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid
Canonical SMILES: CCC(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
InChI: InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
InChIKey: FSIRXIHZBIXHKT-MHTVFEQDSA-N

Cross-matching ID

PubChem CID: 6917908
ChEBI ID: CHEBI:135757
CAS Number: 80576-83-6
TTD ID: D05WHM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Polypeptide deformylase (PDF)	TT9SL3Q	DEFM_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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
Polypeptide deformylase (PDF)	DTT	PDF	8.87E-16	-0.54	-0.86

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Loss of folylpoly-gamma-glutamate synthetase activity is a dominant mechanism of resistance to polyglutamylation-dependent novel antifolates in multiple human leukemia sublines. Int J Cancer. 2003 Feb 20;103(5):587-99.
2	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose