Phospholipid derivative

ID: ALA346715

Chembl Id: CHEMBL346715

Cas Number: 53892-41-4

PubChem CID: 124160

Max Phase: Preclinical

Molecular Formula: C20H40NO8P

Molecular Weight: 453.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

Standard InChI:  InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3

Standard InChI Key:  DVZARZBAWHITHR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(Human)

PLCB1 Tbio Phospholipase C-beta-1 (15 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: 453.51Molecular Weight (Monoisotopic): 453.2492AlogP: 2.81#Rotatable Bonds: 18
Polar Surface Area: 111.19Molecular Species: ACIDHBA: 8HBD:
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 1.86CX Basic pKa: CX LogP: -0.78CX LogD: 1.25
Aromatic Rings: Heavy Atoms: 30QED Weighted: 0.13Np Likeness Score: 0.72

References

1. Martin SF, Hergenrother PJ..  (1998)  Enzymatic synthesis of a modified phospholipid and its evaluation as a substrate for B. cereus phospholipase C.,  (6): [PMID:9871566] [10.1016/s0960-894x(98)00071-7]

Source