4-({3-[4-(Isoquinolin-1-yl)piperazin-1-yl]propyl}(methyl)amino)-2H-chromen-2-one

ID: ALA4585210

Chembl Id: CHEMBL4585210

PubChem CID: 121418109

Max Phase: Preclinical

Molecular Formula: C26H28N4O2

Molecular Weight: 428.54

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(CCCN1CCN(c2nccc3ccccc23)CC1)c1cc(=O)oc2ccccc12

Standard InChI:  InChI=1S/C26H28N4O2/c1-28(23-19-25(31)32-24-10-5-4-9-22(23)24)13-6-14-29-15-17-30(18-16-29)26-21-8-3-2-7-20(21)11-12-27-26/h2-5,7-12,19H,6,13-18H2,1H3

Standard InChI Key:  ZLGQQPDCDMXOMS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4585210

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Associated Targets(non-human)

parC Topoisomerase IV subunit A (46 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
gyrA DNA gyrase subunit A (96 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
gyrA DNA gyrase subunit A (187 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
parC Topoisomerase IV subunit A (110 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: 428.54Molecular Weight (Monoisotopic): 428.2212AlogP: 3.99#Rotatable Bonds: 6
Polar Surface Area: 52.82Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 8.01CX LogP: 3.39CX LogD: 2.68
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.43Np Likeness Score: -1.06

References

1. Magarò G, Prati F, Garofalo B, Corso G, Furlotti G, Apicella C, Mangano G, D'Atanasio N, Robinson D, Di Giorgio FP, Ombrato R..  (2019)  Virtual Screening Approach and Investigation of Structure-Activity Relationships To Discover Novel Bacterial Topoisomerase Inhibitors Targeting Gram-Positive and Gram-Negative Pathogens.,  62  (16): [PMID:31276392] [10.1021/acs.jmedchem.9b00394]

Source