ID: ALA5288908

Max Phase: Preclinical

Molecular Formula: C21H21Cl3N2O6

Molecular Weight: 503.77

Representations

Canonical SMILES:  Cc1cc(=O)c2c(OCC(O)COCC(O)CO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C21H21Cl3N2O6/c1-11-5-17(30)18-20(26(11)19-14(22)3-2-4-15(19)23)16(24)6-25-21(18)32-10-13(29)9-31-8-12(28)7-27/h2-6,12-13,27-29H,7-10H2,1H3

Standard InChI Key:  IKPDCTPBFIIQRF-UHFFFAOYSA-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: 503.77

Molecular Weight (Monoisotopic): 502.0465

AlogP: 2.76

#Rotatable Bonds: 9

Polar Surface Area: 114.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.35

CX Basic pKa: 1.70

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.52

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