8,14-Diaza-11-oxa-l,7(1,4)-diquinolinacyclotetradecaphaniumdiiodide

ID: ALA2391828

Chembl Id: CHEMBL2391828

PubChem CID: 67722872

Max Phase: Preclinical

Molecular Formula: C27H32I2N4O

Molecular Weight: 428.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [I-].[I-].c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCOCCN1

Standard InChI:  InChI=1S/C27H30N4O.2HI/c1-6-16-30-18-12-24(22-8-2-4-10-26(22)30)28-14-20-32-21-15-29-25-13-19-31(17-7-1)27-11-5-3-9-23(25)27;;/h2-5,8-13,18-19H,1,6-7,14-17,20-21H2;2*1H/b28-24+,29-25+;;

Standard InChI Key:  OTCBACYKWGAVRN-UBWVTSHMSA-N

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: 428.58

Molecular Weight (Monoisotopic): 428.2565

AlogP: 4.29

#Rotatable Bonds: ┄

Polar Surface Area: 41.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -4.76

CX LogD: -4.76

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.01

References

1. Yang D, Arifhodzic L, Ganellin CR, Jenkinson DH..  (2013)  Further studies on bis-charged tetraazacyclophanes as potent inhibitors of small conductance Ca(2+)-activated K+ channels.,  63  [PMID:23685886] [10.1016/j.ejmech.2013.02.029]

Source

Source(1):

• Scientific Literature