Details of the Drug

General Information of Drug (ID: DMD5AEB)

Drug Name

NAL-GLU

Synonyms

[Ac-D2Nal1,D4ClPhe2,D3Pal3,Arg5,DGlu5(anisole adduct),DAla10]-GnRH; Acetyl-D-2-naphthylalanyl-D-4-chlorophenylalanyl-D-3-pyridylalanyl-L-seryl-L-arginyl-[4-(4-methoxybenzoyl)-D-2-aminobutyryl]-L-leucyl-L-arginyl-L-prolyl-D-alanylamide; N-Acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-arginyl-5-(4-methoxyphenyl)-5-oxo-D-norvalyl-L-leucyl-L-arginyl-L-prolyl-D-alanylamide

Indication

Disease Entry	ICD 11	Status	REF
Prostate cancer	2C82.0	Phase 2/3	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

343.4

Logarithm of the Partition Coefficient (xlogp)

-2.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H21N3O4
IUPAC Name: (2S)-5-amino-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-oxopentanoic acid
Canonical SMILES: C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
InChI: InChI=1S/C18H21N3O4/c19-14(17(23)21-15(18(24)25)7-8-16(20)22)10-11-5-6-12-3-1-2-4-13(12)9-11/h1-6,9,14-15H,7-8,10,19H2,(H2,20,22)(H,21,23)(H,24,25)/t14-,15-/m0/s1
InChIKey: VSZVSSYQFUFEQG-GJZGRUSLSA-N

Cross-matching ID

PubChem CID: 44412112
TTD ID: D01FDN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leutinizing-hormone-releasing hormone (GNRH1)	TT0ID4A	GON1_HUMAN	Not Available	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification

02 Neoplasm

Disease Class

ICD-11: 2C82 Prostate cancer

The Studied Tissue

Prostate

The Studied Disease

Prostate cancer [ICD-11:2C82]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Leutinizing-hormone-releasing hormone (GNRH1)	DTT	GNRH1	2.23E-01	0.04	0.06

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00351416) Letrozole Treatment in Normal and GnRH Deficient Women. U.S. National Institutes of Health.
2	The gonadotropin-releasing hormone antagonist (Nal-Glu) acutely blocks the luteinizing hormone surge but allows for resumption of folliculogenesis in normal women. Am J Obstet Gynecol. 1991 Dec;165(6Pt 1):1811-7.