Details of the Drug

General Information of Drug (ID: DMI5HFU)

• Drug Name: NS 2359
• Synonyms: FPTPUYCHSWIWIB-FUTJPDQTSA-N; SCHEMBL2640060; (1R,2R,3S,5S)-2-methoxymethyl-3-(3,4-dichlorophenyl)-8-azabicyclo-[321]octane; GSK372475

Indication

Disease Entry	ICD 11	Status	REF
Cocaine addiction	6C45.2	Phase 2	[1]
Attention deficit hyperactivity disorder	6A05.Z	Discontinued in Phase 2	[2]
Mood disorder	6A60-6E23	Discontinued in Phase 2	[3]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 314.2
  Topological Polar Surface Area (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H21Cl2NO
  IUPAC Name: (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane
  Canonical SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)COC
  InChI: InChI=1S/C16H21Cl2NO/c1-19-11-4-6-16(19)13(9-20-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16H,4,6,8-9H2,1-2H3/t11-,12+,13+,16+/m0/s1
  InChIKey: PGYDXVBZYKQYCS-VPWBDBDCSA-N
• Cross-matching ID:
  PubChem CID: 68470595
  CAS Number: 195875-68-4
  DrugBank ID: DB05805
  TTD ID: D07QXU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[2], [4]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[2], [4]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_HUMAN	Inhibitor	[2], [4]

Molecular Expression Atlas of This Drug

• The Studied Disease: Cocaine addiction
• ICD Disease Classification: 6C45.2

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

References

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