2-Chloro-7-[(4-methylpiperazin-1-yl)methyl]-9H-xanthen-9-one

ID: ALA4544203

Chembl Id: CHEMBL4544203

PubChem CID: 155552487

Max Phase: Preclinical

Molecular Formula: C19H19ClN2O2

Molecular Weight: 342.83

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)CC1

Standard InChI:  InChI=1S/C19H19ClN2O2/c1-21-6-8-22(9-7-21)12-13-2-4-17-15(10-13)19(23)16-11-14(20)3-5-18(16)24-17/h2-5,10-11H,6-9,12H2,1H3

Standard InChI Key:  IPOFGLCOJLRYEA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4544203

    ---

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Htr2b Serotonin 2 (5-HT2) receptor (2078 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: 342.83Molecular Weight (Monoisotopic): 342.1135AlogP: 3.35#Rotatable Bonds: 2
Polar Surface Area: 36.69Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.98CX LogP: 3.35CX LogD: 3.21
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.67Np Likeness Score: -0.91

References

1. Żelaszczyk D, Jakubczyk M, Pytka K, Rapacz A, Walczak M, Janiszewska P, Pańczyk K, Żmudzki P, Słoczyńska K, Marona H, Waszkielewicz AM..  (2019)  Design, synthesis and evaluation of activity and pharmacokinetic profile of new derivatives of xanthone and piperazine in the central nervous system.,  29  (21): [PMID:31537425] [10.1016/j.bmcl.2019.126679]

Source