Details of the Drug

General Information of Drug (ID: DMJDMTK)

Drug Name

BU-4514N

Synonyms

BU-4514N; BU 4514N; AC1Q6BPU; AC1L4UFU; SCHEMBL194669; 4-[(2-{2-[(5-amino-6-methyltetrahydro-2h-pyran-2-yl)oxy]propyl}-1,3,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)carbonyl]-5-hydroxy-1,2-dihydro-3h-pyrrol-3-one

Indication

Disease Entry	ICD 11	Status	REF
Alzheimer disease	8A20	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

474.6

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C27H42N2O5
IUPAC Name: (3Z)-3-[[2-[2-(5-amino-6-methyloxan-2-yl)oxypropyl]-1,3,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]pyrrolidine-2,4-dione
Canonical SMILES: CC1CCC2C(C1)C=C(C(C2(C)/C(=C/3\\C(=O)CNC3=O)/O)CC(C)OC4CCC(C(O4)C)N)C
InChI: InChI=1S/C27H42N2O5/c1-14-6-7-19-18(10-14)11-15(2)20(12-16(3)33-23-9-8-21(28)17(4)34-23)27(19,5)25(31)24-22(30)13-29-26(24)32/h11,14,16-21,23,31H,6-10,12-13,28H2,1-5H3,(H,29,32)/b25-24-
InChIKey: NKWRHFUPAYVQCE-IZHYLOQSSA-N

Cross-matching ID

PubChem CID: 54704416
CAS Number: 151013-39-7
TTD ID: D0L8TN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Low-affinity nerve growth factor receptor (NGFR)	TTEDJN4	TNR16_HUMAN	Modulator	[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

The Studied Disease

Alzheimer disease

ICD Disease Classification

8A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Low-affinity nerve growth factor receptor (NGFR)	DTT	NGFR	5.08E-01	0.38	0.37

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005173)
2	A new neuritogenetic compound BU-4514N produced by Microtetraspora sp. J Antibiot (Tokyo). 1993 Jun;46(6):875-83.