Details of the Drug

General Information of Drug (ID: DMIBOAK)

• Drug Name: D-211A
• Synonyms: D-211A; CHEMBL263636; SCHEMBL10291414

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 444.6
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C29H33FN2O
  IUPAC Name: (1R)-3-[(5S,8S)-8-benzhydryl-1,4-diazabicyclo[3.3.1]nonan-4-yl]-1-(4-fluorophenyl)propan-1-ol
  Canonical SMILES: C1C[C@H](N2CCN([C@@H]1C2)CC[C@H](C3=CC=C(C=C3)F)O)C(C4=CC=CC=C4)C5=CC=CC=C5
  InChI: InChI=1S/C29H33FN2O/c30-25-13-11-22(12-14-25)28(33)17-18-31-19-20-32-21-26(31)15-16-27(32)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,26-29,33H,15-21H2/t26-,27-,28+/m0/s1
  InChIKey: GAKAYJNKCDLKCE-HZFUHODCSA-N
• Cross-matching ID:
  PubChem CID: 44450649
  TTD ID: D0SB6Y

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	[1]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

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

• [1] Further structural optimization of cis-(6-benzhydryl-piperidin-3-yl)-benzylamine and 1,4-diazabicyclo[3.3.1]nonane derivatives by introducing an ex... Bioorg Med Chem. 2008 Mar 15;16(6):2769-78.