ID: ALA1909929

Max Phase: Preclinical

Molecular Formula: C30H38I2N2

Molecular Weight: 426.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1cccc2cc[n+](C)c(CCCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-]

Standard InChI:  InChI=1S/C30H38N2.2HI/c1-21(2)25-13-9-11-23-17-19-31(5)27(29(23)25)15-7-8-16-28-30-24(18-20-32(28)6)12-10-14-26(30)22(3)4;;/h9-14,17-22H,7-8,15-16H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  XCCNMOYXLAELDP-UHFFFAOYSA-L

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: 426.65

Molecular Weight (Monoisotopic): 426.3024

AlogP: 6.45

#Rotatable Bonds: 7

Polar Surface Area: 7.76

Molecular Species: NEUTRAL

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.64

CX LogD: -1.64

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: 0.26

References

1. Badarau E, Dilly S, Dufour F, Poncin S, Seutin V, Liégeois JF..  (2011)  Synthesis and radioligand binding studies of bis-(8-isopropyl-isoquinolinium) derivatives as ligands for apamin-sensitive sites on cloned SK2 and SK3 channels.,  21  (22): [PMID:21978678] [10.1016/j.bmcl.2011.09.043]

Source

Source(1):

• Scientific Literature