ID: ALA1909930

Max Phase: Preclinical

Molecular Formula: C31H40I2N2

Molecular Weight: 440.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1cccc2cc[n+](C)c(CCCCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-]

Standard InChI:  InChI=1S/C31H40N2.2HI/c1-22(2)26-14-10-12-24-18-20-32(5)28(30(24)26)16-8-7-9-17-29-31-25(19-21-33(29)6)13-11-15-27(31)23(3)4;;/h10-15,18-23H,7-9,16-17H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  FSXJKPBKKXVEDR-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: 440.68

Molecular Weight (Monoisotopic): 440.3181

AlogP: 6.84

#Rotatable Bonds: 8

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: -1.19

CX LogD: -1.19

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: 0.28

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