Details of the Drug

General Information of Drug (ID: DM6ONY7)

• Drug Name: Ac-Phe-D-Thr(PO3H2)-Pip-Nal-Gln-NH2
• Synonyms: CHEMBL436759; Ac-Phe-D-Thr(PO3H2)-Pip-Nal-Gln-NH2

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); 823.8
  Logarithm of the Partition Coefficient (xlogp); 0.1
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C39H50N7O11P
  IUPAC Name: [(2S,3R)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[(2R)-2-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutan-2-yl] dihydrogen phosphate
  Canonical SMILES: C[C@@H]([C@H](C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)C)OP(=O)(O)O
  InChI: InChI=1S/C39H50N7O11P/c1-23(57-58(54,55)56)34(45-37(51)30(42-24(2)47)21-25-10-4-3-5-11-25)39(53)46-19-9-8-14-32(46)38(52)44-31(36(50)43-29(35(41)49)17-18-33(40)48)22-26-15-16-27-12-6-7-13-28(27)20-26/h3-7,10-13,15-16,20,23,29-32,34H,8-9,14,17-19,21-22H2,1-2H3,(H2,40,48)(H2,41,49)(H,42,47)(H,43,50)(H,44,52)(H,45,51)(H2,54,55,56)/t23-,29-,30-,31-,32+,34+/m0/s1
  InChIKey: KZSGJDBAWAUUMC-DHQPFQMDSA-N
• Cross-matching ID:
  PubChem CID: 44409555
  TTD ID: D0W4CN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rotamase Pin1 (PIN1)	TTJNTSI	PIN1_HUMAN	Inhibitor	[1]

References

• [1] Nanomolar inhibitors of the peptidyl prolyl cis/trans isomerase Pin1 from combinatorial peptide libraries. J Med Chem. 2006 Apr 6;49(7):2147-50.