ID: ALA360621

Max Phase: Preclinical

Molecular Formula: C31H32N4+2

Molecular Weight: 460.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1

Standard InChI:  InChI=1S/C31H30N4/c1-6-18-34-20-16-28(26-8-2-4-10-30(26)34)32-22-24-12-14-25(15-13-24)23-33-29-17-21-35(19-7-1)31-11-5-3-9-27(29)31/h2-5,8-17,20-21H,1,6-7,18-19,22-23H2/p+2/b32-28+,33-29+

Standard InChI Key:  KGPVSHDYABSPDA-NUOLXNBNSA-P

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

Properties

Molecular Weight: 460.63

Molecular Weight (Monoisotopic): 460.2616

AlogP: 5.98

#Rotatable Bonds: 0

Polar Surface Area: 31.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: -3.07

CX LogD: -3.07

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: 0.39

References

1. Galanakis D, Ganellin CR, Chen JQ, Gunasekera D, Dunn PM..  (2004)  Bis-quinolinium cyclophanes: toward a pharmacophore model for the blockade of apamin-sensitive SKCa channels in sympathetic neurons.,  14  (16): [PMID:15261276] [10.1016/j.bmcl.2004.06.011]

2. 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