1-(cyclooctylmethyl)-1-methyl-4-(9H-xanthene-9-carboxamido)piperidin-1-ium

ID: ALA1178601

Chembl Id: CHEMBL1178601

Max Phase: Preclinical

Molecular Formula: C29H39N2O2+

Molecular Weight: 447.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1

Standard InChI:  InChI=1S/C29H38N2O2/c1-31(21-22-11-5-3-2-4-6-12-22)19-17-23(18-20-31)30-29(32)28-24-13-7-9-15-26(24)33-27-16-10-8-14-25(27)28/h7-10,13-16,22-23,28H,2-6,11-12,17-21H2,1H3/p+1

Standard InChI Key:  XRGRFIJPNWJGGI-UHFFFAOYSA-O

Alternative Forms

1. Alternative Forms:

   

   ALA1178601

   1-Cyclooctylmethyl-1-methyl-4-(xanthene-9-carboxamido)piperidinium iodide

2. Parent:

   

   ALA1178601

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 447.64

Molecular Weight (Monoisotopic): 447.3006

AlogP: 6.01

#Rotatable Bonds: 4

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -0.17

References

1. Maia M, Resende DISP, Durães F, Pinto MMM, Sousa E..  (2021)  Xanthenes in Medicinal Chemistry - Synthetic strategies and biological activities.,  210  [PMID:33310284] [10.1016/j.ejmech.2020.113085]

Source

Source(1):

• Scientific Literature