ID: ALA1909928

Max Phase: Preclinical

Molecular Formula: C29H36I2N2

Molecular Weight: 412.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1cccc2cc[n+](C)c(CCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-]

Standard InChI:  InChI=1S/C29H36N2.2HI/c1-20(2)24-12-7-10-22-16-18-30(5)26(28(22)24)14-9-15-27-29-23(17-19-31(27)6)11-8-13-25(29)21(3)4;;/h7-8,10-13,16-21H,9,14-15H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  CYNMIJGMQQSUDT-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: 412.62

Molecular Weight (Monoisotopic): 412.2868

AlogP: 6.06

#Rotatable Bonds: 6

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: -2.08

CX LogD: -2.08

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: 0.27

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