ID: ALA4468762

Max Phase: Preclinical

Molecular Formula: C22H26Cl2N2O5

Molecular Weight: 396.44

Molecule Type: Unknown

Representations

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

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

Properties

Molecular Weight: 396.44

Molecular Weight (Monoisotopic): 396.1685

AlogP: 3.23

#Rotatable Bonds: 4

Polar Surface Area: 72.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.59

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np 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

Source(1):

• Scientific Literature