3-Methoxy-5-{{4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl}methyl}-9H-xanthen-9-one dihydrochloride

ID: ALA4516587

Chembl Id: CHEMBL4516587

PubChem CID: 155540274

Max Phase: Preclinical

Molecular Formula: C29H34Cl2N2O5

Molecular Weight: 488.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OCCCN2CCN(Cc3cccc4c(=O)c5ccc(OC)cc5oc34)CC2)cc1.Cl.Cl

Standard InChI:  InChI=1S/C29H32N2O5.2ClH/c1-33-22-7-9-23(10-8-22)35-18-4-13-30-14-16-31(17-15-30)20-21-5-3-6-26-28(32)25-12-11-24(34-2)19-27(25)36-29(21)26;;/h3,5-12,19H,4,13-18,20H2,1-2H3;2*1H

Standard InChI Key:  SOISPSHYWKVTQC-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: 488.58

Molecular Weight (Monoisotopic): 488.2311

AlogP: 4.55

#Rotatable Bonds: 9

Polar Surface Area: 64.38

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.93

CX LogP: 4.14

CX LogD: 4.01

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.52

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