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
Structure
3D MOL 2D MOL
#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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.