Details of the Drug

General Information of Drug (ID: DMA15WU)

• Drug Name: (2-(4-chlorobenzyloxy)-5-bromophenyl)methanamine
• Synonyms: CHEMBL233845; (2-(4-chlorobenzyloxy)-5-bromophenyl)methanamine; SCHEMBL5699914; [5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methanamine; BDBM50205765; AKOS010099713; Benzenemethanamine, 5-bromo-2-[(4-chlorophenyl)methoxy]-

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 326.61
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C14H13BrClNO
  IUPAC Name: [5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methanamine
  Canonical SMILES: C1=CC(=CC=C1COC2=C(C=C(C=C2)Br)CN)Cl
  InChI: InChI=1S/C14H13BrClNO/c15-12-3-6-14(11(7-12)8-17)18-9-10-1-4-13(16)5-2-10/h1-7H,8-9,17H2
  InChIKey: YKPADUDRSOXMQB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11267381
  TTD ID: D0I3IZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 5 (CCR5)	TT2CEJG	CCR5_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
C-C chemokine receptor type 5 (CCR5)	DTT	CCR5	9.30E-01	-0.08	-0.11

References

• [1] CCR5 receptor antagonists: discovery and SAR of novel 4-hydroxypiperidine derivatives. Bioorg Med Chem Lett. 2007 Apr 1;17(7):1883-7.