Ethyl 4-[(6-methoxy-9-oxo-9H-xanthen-4-yl)methyl]piperazine-1-carboxylate dihydrochloride

ID: ALA4468762

Chembl Id: CHEMBL4468762

PubChem CID: 155533342

Max Phase: Preclinical

Molecular Formula: C22H26Cl2N2O5

Molecular Weight: 396.44

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCN(Cc2cccc3c(=O)c4ccc(OC)cc4oc23)CC1.Cl.Cl

Standard InChI:  InChI=1S/C22H24N2O5.2ClH/c1-3-28-22(26)24-11-9-23(10-12-24)14-15-5-4-6-18-20(25)17-8-7-16(27-2)13-19(17)29-21(15)18;;/h4-8,13H,3,9-12,14H2,1-2H3;2*1H

Standard InChI Key:  SEIGKROZBHYMPU-UHFFFAOYSA-N

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: 396.44Molecular Weight (Monoisotopic): 396.1685AlogP: 3.23#Rotatable Bonds: 4
Polar Surface Area: 72.22Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.59CX LogP: 2.79CX LogD: 2.79
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.63Np Likeness Score: -0.67

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