ID: ALA5271450

Max Phase: Preclinical

Molecular Formula: C18H15Cl3N2O5

Molecular Weight: 445.69

Representations

Canonical SMILES:  O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OC[C@@H](O)CO)c12

Standard InChI:  InChI=1S/C18H15Cl3N2O5/c19-11-2-1-3-12(20)16(11)23-9(6-24)4-14(27)15-17(23)13(21)5-22-18(15)28-8-10(26)7-25/h1-5,10,24-26H,6-8H2/t10-/m0/s1

Standard InChI Key:  DDDSGZFENQKDDY-JTQLQIEISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 445.69

Molecular Weight (Monoisotopic): 444.0047

AlogP: 2.57

#Rotatable Bonds: 6

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.60

CX Basic pKa: 1.64

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.29

References

1. Peukert S, Gulgeze Efthymiou HB, Mo R, Peng Y, Ma F, Barbe G, Bebernitz G, Fridrich C, Buono C, Williams ET, Daniels T, Li L, Zhang X, Adachi Y, Abe M, Taggart AKP..  (2023)  Discovery of a brain-sparing GIRK1/4 inhibitor for pharmacological cardioversion of atrial fibrillation.,  85  [PMID:36924945] [10.1016/j.bmcl.2023.129237]

Source

Source(1):

• Scientific Literature