Details of the Drug

General Information of Drug (ID: DM0HR5W)

Drug Name

BMS-181100

Synonyms

BMY-14786; BMY-14802; BMY-14802 hydrochloride; MJ-14676; MJ-14786; MJ-14802; BMY-14802, Skybridge; BMY-14802-1; BMY-14802 (dyskinesia), Skybridge; 5-HT 1a receptor agonist (dyskinesia), Skybridge

Indication

Disease Entry	ICD 11	Status	REF
Psychotic disorder	6A20-6A25	Discontinued in Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

348.4

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C18H22F2N4O
IUPAC Name: 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
Canonical SMILES: C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F
InChI: InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2
InChIKey: ZXUYYZPJUGQHLQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 108046
ChEBI ID: CHEBI:91549
CAS Number: 105565-56-8
TTD ID: D01YOC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Modulator	[2]
Opioid receptor sigma 1 (OPRS1)	TT5TPI6	SGMR1_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

Psychotic disorder

ICD Disease Classification

6A20-6A25

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

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: 8).
2	BMY 14802, a sigma receptor ligand for the treatment of schizophrenia. Neuropsychopharmacology. 1994 Feb;10(1):37-40.