ID: ALA5271585

Max Phase: Preclinical

Molecular Formula: C26H26FN7O3S

Molecular Weight: 535.61

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4n[nH]c(=S)n4/N=C/c4ccccc4O)cn1c23

Standard InChI:  InChI=1S/C26H26FN7O3S/c1-15-14-37-24-21-17(11-19(27)22(24)32-9-7-31(2)8-10-32)23(36)18(13-33(15)21)25-29-30-26(38)34(25)28-12-16-5-3-4-6-20(16)35/h3-6,11-13,15,35H,7-10,14H2,1-2H3,(H,30,38)/b28-12+

Standard InChI Key:  CYDGQCMFZVCIBE-KVSWJAHQSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5271585

    ---

Associated Targets(Human)

HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

CHO (4503 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L1210 (27553 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

Calculated Properties

Molecular Weight: 535.61Molecular Weight (Monoisotopic): 535.1802AlogP: 3.35#Rotatable Bonds: 4
Polar Surface Area: 103.91Molecular Species: NEUTRALHBA: 10HBD: 2
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.29CX Basic pKa: 6.05CX LogP: 3.73CX LogD: 3.59
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.31Np Likeness Score: -0.86

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