((4E,6E)-(2S,3S,8S,9S)-3-Acetylamino-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoylamino)-acetic acid

ID: ALA101932

Chembl Id: CHEMBL101932

PubChem CID: 44330406

Max Phase: Preclinical

Molecular Formula: C24H34N2O5

Molecular Weight: 430.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C24H34N2O5/c1-16(13-17(2)22(31-5)14-20-9-7-6-8-10-20)11-12-21(26-19(4)27)18(3)24(30)25-15-23(28)29/h6-13,17-18,21-22H,14-15H2,1-5H3,(H,25,30)(H,26,27)(H,28,29)/b12-11+,16-13+/t17-,18-,21-,22-/m0/s1

Standard InChI Key:  WXYQJUWWDAJKPA-HTAXCLBBSA-N

Associated Targets(Human)

PPM1B Tchem Protein phosphatase 2C beta (71 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

PPP2CA Serine/threonine protein phosphatase 2A, catalytic subunit, alpha isoform (49 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: 430.55Molecular Weight (Monoisotopic): 430.2468AlogP: 2.72#Rotatable Bonds: 12
Polar Surface Area: 104.73Molecular Species: ACIDHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 3.85CX Basic pKa: CX LogP: 2.38CX LogD: -0.86
Aromatic Rings: 1Heavy Atoms: 31QED Weighted: 0.44Np Likeness Score: 0.94

References

1. Gulledge BM, Aggen JB, Eng H, Sweimeh K, Chamberlin AR..  (2003)  Microcystin analogues comprised only of Adda and a single additional amino acid retain moderate activity as PP1/PP2A inhibitors.,  13  (17): [PMID:14611855] [10.1016/s0960-894x(03)00588-2]

Source