ID: ALA5276948

Max Phase: Preclinical

Molecular Formula: C30H29FN3O3P

Molecular Weight: 529.55

Associated Items:

Representations

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(CP(c4ccccc4)c4ccccc4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C30H29FN3O3P/c31-26-17-24-27(34(21-11-12-21)19-25(29(24)35)30(36)37)18-28(26)33-15-13-32(14-16-33)20-38(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,17-19,21H,11-16,20H2,(H,36,37)

Standard InChI Key:  JGDDCVANRGOERR-UHFFFAOYSA-N

Associated Targets(Human)

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

CT26 928 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 529.55Molecular Weight (Monoisotopic): 529.1931AlogP: 4.39#Rotatable Bonds: 7
Polar Surface Area: 65.78Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 5.55CX Basic pKa: 7.32CX LogP: 3.69CX LogD: 3.50
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.36Np Likeness Score: -0.63

References

1. Ahadi H, Emami S..  (2020)  Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies.,  187  [PMID:31881454] [10.1016/j.ejmech.2019.111970]

Source