Details of the Drug

General Information of Drug (ID: DMNOAJG)

Drug Name

2ewy

Synonyms

2ewy; N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methylbenzyl)amino]propyl}dibenzo[b,F]oxepine-10-Carboxamide; GTPL8688; DBO; hydroxyethylamine transition-state inhibitor 1; N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-6-carboxamide

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

504.6

Logarithm of the Partition Coefficient (xlogp)

5.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C33H32N2O3
IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
Canonical SMILES: CC1=CC(=CC=C1)CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=CC=CC=C4OC5=CC=CC=C53)O
InChI: InChI=1S/C33H32N2O3/c1-23-10-9-13-25(18-23)21-34-22-30(36)29(19-24-11-3-2-4-12-24)35-33(37)28-20-26-14-5-7-16-31(26)38-32-17-8-6-15-27(28)32/h2-18,20,29-30,34,36H,19,21-22H2,1H3,(H,35,37)/t29-,30+/m0/s1
InChIKey: BNWZCXDHHPBQOX-XZWHSSHBSA-N

Cross-matching ID

PubChem CID: 11963503
TTD ID: D0HO1O

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Beta-site APP-cleaving enzyme 2 (BACE2)	TT69DB8	BACE2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8688).
2	Crystal structure of human BACE2 in complex with a hydroxyethylamine transition-state inhibitor. J Mol Biol. 2006 Jan 13;355(2):249-61.