pAM-FKF

ID: ALA380390

Chembl Id: CHEMBL380390

PubChem CID: 44412324

Max Phase: Preclinical

Molecular Formula: C40H62N4O5

Molecular Weight: 678.96

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C40H62N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-28-37(45)42-35(30-32-23-16-14-17-24-32)39(47)43-34(27-21-22-29-41)38(46)44-36(40(48)49)31-33-25-18-15-19-26-33/h14-19,23-26,34-36H,2-13,20-22,27-31,41H2,1H3,(H,42,45)(H,43,47)(H,44,46)(H,48,49)/t34-,35-,36-/m0/s1

Standard InChI Key:  BBBLQKKIZIIBIA-KVBYWJEESA-N

Alternative Forms

  1. Parent:

    ALA380390

    pAM-FKF

Associated Targets(non-human)

PRE2 Proteasome Macropain subunit PRE2 (43 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRE1 Proteasome Macropain subunit (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRE7 Proteasome component C5 (37 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 678.96Molecular Weight (Monoisotopic): 678.4720AlogP: 6.62#Rotatable Bonds: 28
Polar Surface Area: 150.62Molecular Species: ZWITTERIONHBA: 5HBD: 5
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.69CX Basic pKa: 10.20CX LogP: 5.56CX LogD: 5.56
Aromatic Rings: 2Heavy Atoms: 49QED Weighted: 0.06Np Likeness Score: 0.14

References

1. Basse N, Papapostolou D, Pagano M, Reboud-Ravaux M, Bernard E, Felten AS, Vanderesse R..  (2006)  Development of lipopeptides for inhibiting 20S proteasomes.,  16  (12): [PMID:16630721] [10.1016/j.bmcl.2006.03.033]

Source