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

ID: ALA4468751

Chembl Id: CHEMBL4468751

PubChem CID: 155533434

Max Phase: Preclinical

Molecular Formula: C21H22N2O4

Molecular Weight: 366.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCN(Cc2cccc3c(=O)c4ccccc4oc23)CC1

Standard InChI:  InChI=1S/C21H22N2O4/c1-2-26-21(25)23-12-10-22(11-13-23)14-15-6-5-8-17-19(24)16-7-3-4-9-18(16)27-20(15)17/h3-9H,2,10-14H2,1H3

Standard InChI Key:  IMPGAHUJDVYIOJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4468751

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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: 366.42

Molecular Weight (Monoisotopic): 366.1580

AlogP: 3.22

#Rotatable Bonds: 3

Polar Surface Area: 62.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.61

CX LogP: 2.95

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -0.74

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