Details of the Drug

General Information of Drug (ID: DMXQF1T)

• Drug Name: SSR-181507
• Synonyms: UNII-H276H25KW0; H276H25KW0; SSR-181507; 8-Azabicyclo(3.2.1)octane-3-methanamine, 8-benzoyl-N-(((2S)-7-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-, (3-exo)-

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 426.9
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C24H27ClN2O3
  IUPAC Name: [(1S,5R)-3-[[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone
  Canonical SMILES: C1C[C@H]2CC(C[C@@H]1N2C(=O)C3=CC=CC=C3)CNC[C@H]4COC5=C(O4)C=C(C=C5)Cl
  InChI: InChI=1S/C24H27ClN2O3/c25-18-6-9-22-23(12-18)30-21(15-29-22)14-26-13-16-10-19-7-8-20(11-16)27(19)24(28)17-4-2-1-3-5-17/h1-6,9,12,16,19-21,26H,7-8,10-11,13-15H2/t16?,19-,20+,21-/m0/s1
  InChIKey: VDQJQKSTXHXBME-DTHFOOOUSA-N
• Cross-matching ID:
  PubChem CID: 56603722
  CAS Number: 737743-26-9
  TTD ID: D0K0GF

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]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Schizophrenia
• ICD Disease Classification: 6A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1A receptor (HTR1A)	DTT	HTR1A	1.49E-05	-0.22	-0.58
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

References

• [1] The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.
• [2] SSR181507, a dopamine D receptor and 5-HT() receptor ligand: evidence for mixed anxiolytic- and antidepressant-like activities.Pharmacol Biochem Behav.2011 Jan;97(3):428-35.