Details of the Drug

General Information of Drug (ID: DMG7XOC)

Drug Name

NIC5-15

Synonyms

D-Pinitol; Pinitol; 10284-63-6; 3-O-Methyl-D-chiro-inositol; (+)-Pinitol; D-(+)-Pinitol; Inzitol; Methylinositol; Sennitol; 1-D-4-O-METHYL-MYO-INOSITOL; Pinit; D-ononitol; Ononitol; 1D-4-O-Methyl-myo-inositol; 1D-3-O-methyl-chiro-inositol; D-chiro-Inositol, 3-O-methyl-; 4-O-Methyl-myo-inositol; UNII-TF9HZN9T0M; UNII-A998ME07KR; 5D-5-O-Methyl-chiro-inositol; 6090-97-7; (1r,2s,4s,5s)-6-methoxycyclohexane-1,2,3,4,5-pentol; TF9HZN9T0M; 484-68-4; Matezit; Sennit; CHEMBL493737; A998ME07KR; CHEBI:28548; DSCFFEYYQKSRSV-KLJZZCKASA-N; NSC 43336

Indication

Disease Entry	ICD 11	Status	REF
Alzheimer disease	8A20	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

194.18

Logarithm of the Partition Coefficient (xlogp)

-3.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C7H14O6
IUPAC Name: (1S,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol
Canonical SMILES: COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O
InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1
InChIKey: DSCFFEYYQKSRSV-FEPQRWDDSA-N

Cross-matching ID

PubChem CID: 164619
ChEBI ID: CHEBI:28548
CAS Number: 484-68-4
DrugBank ID: DB12969
TTD ID: D0W0NU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Amyloid beta A4 protein (APP)	TTE4KHA	A4_HUMAN	Inhibitor	[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
Amyloid beta A4 protein (APP)	DTT	APP	1.60E-02	-0.07	-0.31

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01928420) A Single Site, Randomized, Double-blind, Placebo Controlled Trial of NIC5-15 in Subjects With Alzheimer's Disease. U.S. National Institutes of Health.
2	Combating neurodegenerative disease with chemical probes and model systems. Nat Chem Biol. 2014 Nov;10(11):911-20.