Details of the Drug

General Information of Drug (ID: DM7X54F)

Drug Name

ABT-288

Synonyms

ABT-288; UNII-5MEI1M3NHH; 5MEI1M3NHH; ABT 288; GNIRITULTPTAQWKNQAVFIVSAN; SCHEMBL2406947; ABT288; GTPL6927; GNIRITULTPTAQW-KNQAVFIVSA-N; 948845-91-8; J3.497.401B; 2-[4'-(3aR,6aR)-(5-Methylhexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl)-1,1'-biphenyl-4-yl]pyridazin-3(2H)-one; 2-{4'-[(3aR,6aR)-5-Methylhexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-1,1-biphenyl-4-yl}pyridazin-3(2H)-one; 2-[4'-(3aR,6aR)-(5-methylhexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl)-1,1'-biphenyl-4-yl ]pyridazin-3(2H)-one; (3aR, 6aR)-2-[4'-(5-Methyl-hexahydro-pyrrolo[3,4

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

372.5

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C23H24N4O
IUPAC Name: 2-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]phenyl]pyridazin-3-one
Canonical SMILES: CN1C[C@H]2CCN([C@H]2C1)C3=CC=C(C=C3)C4=CC=C(C=C4)N5C(=O)C=CC=N5
InChI: InChI=1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3/t19-,22+/m1/s1
InChIKey: GNIRITULTPTAQW-KNQAVFIVSA-N

Cross-matching ID

PubChem CID: 24743471
CAS Number: 948845-91-8
DrugBank ID: DB15192
TTD ID: D0N8QK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_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
Histamine H3 receptor (H3R)	DTT	HRH3	3.62E-02	-0.09	-0.22

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 6927).
2	A randomized study of H3 antagonist ABT-288 in mild-to-moderate Alzheimer's dementia.J Alzheimers Dis.2014;42(3):959-71.