Details of the Drug

General Information of Drug (ID: DM7EKH3)

• Drug Name: Bip-tyr-thr-pro-lys-thr
• Synonyms: CHEMBL379496; bip-tyr-thr-pro-lys-thr

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 919
  Logarithm of the Partition Coefficient (xlogp); -4.3
  Rotatable Bond Count (rotbonds); 24
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C46H62N8O12
  IUPAC Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
  Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)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)O
  InChI: InChI=1S/C46H62N8O12/c1-25(55)38(44(62)54-21-5-7-37(54)43(61)50-35(6-3-4-20-47)41(59)53-39(26(2)56)46(65)66)52-42(60)36(24-29-12-18-32(57)19-13-29)51-40(58)33(48)22-27-8-14-30(15-9-27)31-16-10-28(11-17-31)23-34(49)45(63)64/h8-19,25-26,33-39,55-57H,3-7,20-24,47-49H2,1-2H3,(H,50,61)(H,51,58)(H,52,60)(H,53,59)(H,63,64)(H,65,66)/t25-,26-,33+,34+,35+,36+,37+,38+,39+/m1/s1
  InChIKey: IBJQKBDBQJHDOQ-KOXSSGOCSA-N
• Cross-matching ID:
  PubChem CID: 44413628
  TTD ID: D00NEE

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.