4,11-Dimethyl-8,14-diaza-1,7(1,4)-diquinolinacyclotetradecaphaniumdi-trifluoroacetate hemihydrate

ID: ALA2391827

Chembl Id: CHEMBL2391827

PubChem CID: 73350514

Max Phase: Preclinical

Molecular Formula: C34H40F6N4O5

Molecular Weight: 454.66

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H36N4.2C2HF3O2.H2O/c1-23-11-17-31-27-15-21-33(29-9-5-3-7-25(27)29)19-13-24(2)14-20-34-22-16-28(32-18-12-23)26-8-4-6-10-30(26)34;2*3-2(4,5)1(6)7;/h3-10,15-16,21-24H,11-14,17-20H2,1-2H3;2*(H,6,7);1H2/b31-27+,32-28+;;;

Standard InChI Key:  SHCQPEVYWOXYFD-RDHYOIAFSA-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: 454.66

Molecular Weight (Monoisotopic): 454.3086

AlogP: 5.94

#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: -3.12

CX LogD: -3.12

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: 0.22

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