Details of the Drug

General Information of Drug (ID: DM0VKA2)

• Drug Name: Bip-tyr-ala-pro-lys-thr(obzl)-gly
• Synonyms: CHEMBL277108; bip-tyr-ala-pro-lys-thr(obzl)-gly

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1036.2
  Logarithm of the Partition Coefficient (xlogp); -2.3
  Rotatable Bond Count (rotbonds); 28
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C54H69N9O12
  IUPAC Name: (2S)-2-amino-3-[4-[4-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S,3R)-1-(carboxymethylamino)-1-oxo-3-phenylmethoxybutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-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)NCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=C(C=C3)C4=CC=C(C=C4)C[C@@H](C(=O)O)N)N)OCC5=CC=CC=C5
  InChI: InChI=1S/C54H69N9O12/c1-32(53(72)63-26-8-12-45(63)51(70)60-43(11-6-7-25-55)49(68)62-47(52(71)58-30-46(65)66)33(2)75-31-37-9-4-3-5-10-37)59-50(69)44(29-36-17-23-40(64)24-18-36)61-48(67)41(56)27-34-13-19-38(20-14-34)39-21-15-35(16-22-39)28-42(57)54(73)74/h3-5,9-10,13-24,32-33,41-45,47,64H,6-8,11-12,25-31,55-57H2,1-2H3,(H,58,71)(H,59,69)(H,60,70)(H,61,67)(H,62,68)(H,65,66)(H,73,74)/t32-,33+,41-,42-,43-,44-,45-,47-/m0/s1
  InChIKey: WWXCYGORDIEWIZ-YAXCISKESA-N
• Cross-matching ID:
  PubChem CID: 44413593
  TTD ID: D0U6PD

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.