4-Methyl-8,14-diaza-1,7(1,4)-diquinolinacyclotetradecaphaniumdi-trifluoroacetate hemihydrate

ID: ALA2391826

Chembl Id: CHEMBL2391826

PubChem CID: 73347420

Max Phase: Preclinical

Molecular Formula: C33H38F6N4O5

Molecular Weight: 440.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CC[n+]2ccc(c3ccccc32)NCCCCCNc2cc[n+](c3ccccc23)CC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F

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

Calculated Properties

Molecular Weight: 440.64

Molecular Weight (Monoisotopic): 440.2929

AlogP: 5.69

#Rotatable Bonds: ┄

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: 0.16

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