disodium[2-[2-benzyl-3-(4-chlorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]-5-fluoro-phenyl]phosphate

ID: ALA5093207

Chembl Id: CHEMBL5093207

PubChem CID: 166632151

Max Phase: Preclinical

Molecular Formula: C25H16ClFN3Na2O5P

Molecular Weight: 525.86

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(F)cc2OP(=O)([O-])[O-])n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1.[Na+].[Na+]

Standard InChI:  InChI=1S/C25H18ClFN3O5P.2Na/c26-17-8-6-16(7-9-17)24-20(12-15-4-2-1-3-5-15)29-30-21(14-23(31)28-25(24)30)19-11-10-18(27)13-22(19)35-36(32,33)34;;/h1-11,13-14H,12H2,(H,28,31)(H2,32,33,34);;/q;2*+1/p-2

Standard InChI Key:  KEBAFIPTPSAAOM-UHFFFAOYSA-L

Associated Targets(Human)

ARF6 Tbio ADP-ribosylation factor 6 (41 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

Calculated Properties

Molecular Weight: 525.86Molecular Weight (Monoisotopic): 525.0657AlogP: 5.21#Rotatable Bonds: 6
Polar Surface Area: 116.92Molecular Species: ACIDHBA: 5HBD: 3
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 1.75CX Basic pKa: CX LogP: 4.72CX LogD: 1.59
Aromatic Rings: 5Heavy Atoms: 36QED Weighted: 0.26Np Likeness Score: -0.60

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source