ID: ALA4789926

Max Phase: Preclinical

Molecular Formula: C24H40N4O11

Molecular Weight: 560.60

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](COc4ccccc4)[C@@H](O)[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/C24H40N4O11/c25-7-12-16(30)18(32)19(33)24(36-12)39-22-11(27)6-10(26)21(20(22)34)38-23-17(31)14(28)15(29)13(37-23)8-35-9-4-2-1-3-5-9/h1-5,10-24,29-34H,6-8,25-28H2/t10-,11+,12-,13-,14+,15-,16-,17-,18+,19-,20-,21+,22-,23-,24-/m1/s1

Standard InChI Key:  IRJOEDBLGPGOLZ-OSMKSXLKSA-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: 560.60

Molecular Weight (Monoisotopic): 560.2694

AlogP: -5.20

#Rotatable Bonds: 8

Polar Surface Area: 271.61

Molecular Species: BASE

HBA: 15

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.05

CX Basic pKa: 9.54

CX LogP: -4.73

CX LogD: -10.15

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: 1.12

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