ID: ALA4756147

Max Phase: Preclinical

Molecular Formula: C27H30NO10P

Molecular Weight: 559.51

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  N[C@@H](COP(=O)(O)OCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O

Standard InChI:  InChI=1S/C27H30NO10P/c28-24(27(30)31)19-37-39(32,33)36-16-15-34-26(29)14-13-21-8-4-5-12-25(21)35-18-20-7-6-11-23(17-20)38-22-9-2-1-3-10-22/h1-12,17,24H,13-16,18-19,28H2,(H,30,31)(H,32,33)/t24-/m0/s1

Standard InChI Key:  ZZXYRMGFBJERKK-DEOSSOPVSA-N

Associated Targets(non-human)

G protein-coupled receptor 34 411 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Putative P2Y purinoceptor 10 276 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: 559.51Molecular Weight (Monoisotopic): 559.1607AlogP: 4.08#Rotatable Bonds: 16
Polar Surface Area: 163.84Molecular Species: ZWITTERIONHBA: 9HBD: 3
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 1.52CX Basic pKa: 9.38CX LogP: 2.12CX LogD: -0.91
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.13Np Likeness Score: 0.06

References

1. Nakamura S,Sayama M,Uwamizu A,Jung S,Ikubo M,Otani Y,Kano K,Omi J,Inoue A,Aoki J,Ohwada T.  (2020)  Non-naturally Occurring Regio Isomer of Lysophosphatidylserine Exhibits Potent Agonistic Activity toward G Protein-Coupled Receptors.,  63  (17): [PMID:32787112] [10.1021/acs.jmedchem.0c01126]

Source