(E)-1-(cyclooct-1-en-1-ylmethyl)-1-ethyl-4-(9H-xanthene-9-carboxamido)piperidin-1-ium

ID: ALA1178613

Chembl Id: CHEMBL1178613

Max Phase: Preclinical

Molecular Formula: C30H39N2O2+

Molecular Weight: 459.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1

Standard InChI:  InChI=1S/C30H38N2O2/c1-2-32(22-23-12-6-4-3-5-7-13-23)20-18-24(19-21-32)31-30(33)29-25-14-8-10-16-27(25)34-28-17-11-9-15-26(28)29/h8-12,14-17,24,29H,2-7,13,18-22H2,1H3/p+1/b23-12+

Standard InChI Key:  GLDYHLSKVOYFPU-FSJBWODESA-O

Alternative Forms

1. Alternative Forms:

   

   ALA1178613

   N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodide

2. Parent:

   

   ALA1178613

   ---

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: 459.65

Molecular Weight (Monoisotopic): 459.3006

AlogP: 6.32

#Rotatable Bonds: 5

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: 1.13

CX LogD: 1.13

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -0.22

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