Details of the Drug

General Information of Drug (ID: DMR93MK)

Drug Name

GRL-7234

Synonyms

GRL-7234; N-[(1s,2s,4r)-2-Hydroxy-1-Isobutyl-5-({(1s)-1-[(Isopropylamino)carbonyl]-2-Methylpropyl}amino)-4-Methyl-5-Oxopentyl]-5-[methyl(Methylsulfonyl)amino]-N'-[(1r)-1-Phenylethyl]isophthalamide; 2p4j; Isophthalamide Derivative 5d; CHEMBL387771; BDBM16259; 23I; 1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-methyl-1-(propan-2-ylcarbamoyl)propyl]carbamoyl}heptan-4-yl]-5-(N-methylmethanesulfonamido)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

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)

701.9

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C36H55N5O7S
IUPAC Name: 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Canonical SMILES: C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)C1=CC(=CC(=C1)C(=O)N[C@H](C)C2=CC=CC=C2)N(C)S(=O)(=O)C)O)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
InChI: InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1
InChIKey: BJOCXJJVELLFKM-LLWRDSBASA-N

Cross-matching ID

PubChem CID: 16659106
TTD ID: D02LCH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Beta-secretase (BACE)	TT8JRS7	NOUNIPROTAC	Inhibitor	[1]
Cathepsin D (CTSD)	TTPT2QI	CATD_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands. J Med Chem. 2007 May 17;50(10):2399-407.