ID: ALA2391818

Max Phase: Preclinical

Molecular Formula: C32H30F12N4O5

Molecular Weight: 534.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC1(F)CNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC(F)(F)C1(F)F.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F

Standard InChI:  InChI=1S/C28H26F6N4.2C2HF3O2.H2O/c29-26(30)18-35-22-12-16-37(24-10-4-2-8-20(22)24)14-6-1-7-15-38-17-13-23(21-9-3-5-11-25(21)38)36-19-27(31,32)28(26,33)34;2*3-2(4,5)1(6)7;/h2-5,8-13,16-17H,1,6-7,14-15,18-19H2;2*(H,6,7);1H2/b35-22+,36-23+;;;

Standard InChI Key:  MTGXUJRJGAUYIC-ILISEKEUSA-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: 534.55

Molecular Weight (Monoisotopic): 534.2207

AlogP: 6.18

#Rotatable Bonds: 0

Polar Surface Area: 31.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: -2.61

CX LogD: -2.61

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: 0.11

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