ID: ALA2391825

Max Phase: Preclinical

Molecular Formula: C33H38F6N4O5

Molecular Weight: 440.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F

Standard InChI:  InChI=1S/C29H34N4.2C2HF3O2.H2O/c1-23-13-17-30-26-15-21-32(28-11-5-3-9-24(26)28)19-7-2-8-20-33-22-16-27(31-18-14-23)25-10-4-6-12-29(25)33;2*3-2(4,5)1(6)7;/h3-6,9-12,15-16,21-23H,2,7-8,13-14,17-20H2,1H3;2*(H,6,7);1H2/b30-26+,31-27+;;;

Standard InChI Key:  ATXBIUHBXIDBDL-OGBNUJIUSA-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

Properties

Molecular Weight: 440.64

Molecular Weight (Monoisotopic): 440.2929

AlogP: 5.69

#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: -3.40

CX LogD: -3.40

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: 0.21

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