Details of the Drug

General Information of Drug (ID: DMUWE81)

• Drug Name: Bip-tyr-thr-ala-pro-phe
• Synonyms: bip-tyr-thr-ala-pro-phe; CHEMBL439332

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 836.9
  Logarithm of the Partition Coefficient (xlogp); -1.6
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C45H52N6O10
  IUPAC Name: (2S)-2-amino-3-[4-[4-[(2S)-2-amino-3-[[(2S)-1-[[(2S,3R)-1-[2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]propanoic acid
  Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCCC1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)C5=CC=C(C=C5)C[C@@H](C(=O)O)N)N)O
  InChI: InChI=1S/C45H52N6O10/c1-26(52)39(43(57)51-21-5-8-38(51)42(56)49-37(45(60)61)25-27-6-3-2-4-7-27)50-41(55)36(24-30-13-19-33(53)20-14-30)48-40(54)34(46)22-28-9-15-31(16-10-28)32-17-11-29(12-18-32)23-35(47)44(58)59/h2-4,6-7,9-20,26,34-39,52-53H,5,8,21-25,46-47H2,1H3,(H,48,54)(H,49,56)(H,50,55)(H,58,59)(H,60,61)/t26-,34+,35+,36+,37+,38?,39+/m1/s1
  InChIKey: WOXOMROGQFUOGC-DWIRJLQSSA-N
• Cross-matching ID:
  PubChem CID: 44413270
  TTD ID: D06QDX

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]

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

References

• [1] Development of peptidic dopamine transporter inhibitors via aromatic modification-mediated conformational restriction. J Med Chem. 2006 Jul 13;49(14):4048-51.