ID: ALA4565315

Max Phase: Preclinical

Molecular Formula: C21H28O4

Molecular Weight: 344.45

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC=C1C=C(C(C)C)C(=O)C(O)=C12

Standard InChI:  InChI=1S/C21H28O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h7,11-12,15,23H,6,8-10H2,1-5H3/t15-,21+/m0/s1

Standard InChI Key:  LBDPSWHDTJZGEA-YCRPNKLZSA-N

Associated Targets(Human)

Farnesyl diphosphate synthase 1240 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Geranylgeranyl pyrophosphate synthetase 715 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

PANC-1 6144 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MIA PaCa-2 5949 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Properties

Molecular Weight: 344.45Molecular Weight (Monoisotopic): 344.1988AlogP: 4.28#Rotatable Bonds: 2
Polar Surface Area: 63.60Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.54CX Basic pKa: CX LogP: 3.87CX LogD: 3.86
Aromatic Rings: 0Heavy Atoms: 25QED Weighted: 0.76Np Likeness Score: 2.45

References

1. Han S, Li X, Xia Y, Yu Z, Cai N, Malwal SR, Han X, Oldfield E, Zhang Y..  (2019)  Farnesyl Pyrophosphate Synthase as a Target for Drug Development: Discovery of Natural-Product-Derived Inhibitors and Their Activity in Pancreatic Cancer Cells.,  62  (23): [PMID:31725297] [10.1021/acs.jmedchem.9b01405]

Source