ID: ALA4776897

Max Phase: Preclinical

Molecular Formula: C24H39ClN4O11

Molecular Weight: 595.05

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](COc4ccc(Cl)cc4)[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/C24H39ClN4O11/c25-8-1-3-9(4-2-8)36-7-13-15(30)14(29)17(32)23(38-13)39-21-10(27)5-11(28)22(20(21)35)40-24-19(34)18(33)16(31)12(6-26)37-24/h1-4,10-24,30-35H,5-7,26-29H2/t10-,11+,12-,13-,14+,15-,16-,17-,18+,19-,20-,21+,22-,23-,24-/m1/s1

Standard InChI Key:  OGWUZKQENYNHGH-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: 595.05

Molecular Weight (Monoisotopic): 594.2304

AlogP: -4.55

#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: -4.12

CX LogD: -9.54

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: 0.98

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