ID: ALA4784426

Max Phase: Preclinical

Molecular Formula: C40H52N4O11

Molecular Weight: 764.87

Molecule Type: Unknown

Representations

Canonical SMILES:  NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COCc4ccc5ccccc5c4)[C@@H](OCc4ccc5ccccc5c4)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C40H52N4O11/c41-16-28-31(45)33(47)34(48)40(52-28)55-37-27(43)15-26(42)36(35(37)49)54-39-32(46)30(44)38(51-18-21-10-12-23-6-2-4-8-25(23)14-21)29(53-39)19-50-17-20-9-11-22-5-1-3-7-24(22)13-20/h1-14,26-40,45-49H,15-19,41-44H2/t26-,27+,28-,29-,30-,31-,32-,33+,34-,35-,36+,37-,38-,39-,40-/m1/s1

Standard InChI Key:  YKZIBGJSRWVSSS-YCSFWMHWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 764.87

Molecular Weight (Monoisotopic): 764.3633

AlogP: -0.54

#Rotatable Bonds: 12

Polar Surface Area: 260.61

Molecular Species: BASE

HBA: 15

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.07

CX Basic pKa: 9.50

CX LogP: -0.35

CX LogD: -5.67

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.09

Np Likeness Score: 0.78

References

1. Subedi YP,Kjellgren A,Roberts P,Montgomery H,Thackeray N,Fiori MC,Altenberg GA,Chang CT.  (2020)  Amphiphilic aminoglycosides with increased selectivity for inhibition of connexin 43 (Cx43) hemichannels.,  203  [PMID:32679454] [10.1016/j.ejmech.2020.112602]

Source

Source(1):

• Scientific Literature