ID: ALA2391813

Max Phase: Preclinical

Molecular Formula: C40H46F6N4O10

Molecular Weight: 542.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(=O)O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCC2(CC[n+]3ccc(c4ccccc43)NCCC3(CCN1)OCCO3)OCCO2

Standard InChI:  InChI=1S/C32H36N4O4.C4H8O2.2C2HF3O2/c1-3-7-29-25(5-1)27-9-17-35(29)19-13-32(39-23-24-40-32)14-20-36-18-10-28(26-6-2-4-8-30(26)36)34-16-12-31(11-15-33-27)37-21-22-38-31;1-2-3-4(5)6;2*3-2(4,5)1(6)7/h1-10,17-18H,11-16,19-24H2;2-3H2,1H3,(H,5,6);2*(H,6,7)/b33-27+,34-28+;;;

Standard InChI Key:  BDZRAHJHDSYMES-UDLDAQIYSA-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: 542.68

Molecular Weight (Monoisotopic): 542.2882

AlogP: 4.15

#Rotatable Bonds: 0

Polar Surface Area: 68.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: -4.06

CX LogD: -4.06

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: 0.08

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