4-{[4-(2-Hydroxyethyl)piperazin-1-yl]methyl}-9H-xanthen-9-one dihydrochloride

ID: ALA4530596

Chembl Id: CHEMBL4530596

PubChem CID: 155546138

Max Phase: Preclinical

Molecular Formula: C20H24Cl2N2O3

Molecular Weight: 338.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cl.O=c1c2ccccc2oc2c(CN3CCN(CCO)CC3)cccc12

Standard InChI:  InChI=1S/C20H22N2O3.2ClH/c23-13-12-21-8-10-22(11-9-21)14-15-4-3-6-17-19(24)16-5-1-2-7-18(16)25-20(15)17;;/h1-7,23H,8-14H2;2*1H

Standard InChI Key:  IJUDPOJKRCGEEH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 338.41

Molecular Weight (Monoisotopic): 338.1630

AlogP: 2.06

#Rotatable Bonds: 4

Polar Surface Area: 56.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.79

CX LogP: 2.06

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.42

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

Source(1):

• Scientific Literature