ID: ALA4595113

Max Phase: Preclinical

Molecular Formula: C25H42N4O13S

Molecular Weight: 638.69

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)cc1

Standard InChI:  InChI=1S/C25H42N4O13S/c1-9-2-4-10(5-3-9)43(36,37)38-8-14-16(30)15(29)18(32)24(40-14)41-22-11(27)6-12(28)23(21(22)35)42-25-20(34)19(33)17(31)13(7-26)39-25/h2-5,11-25,30-35H,6-8,26-29H2,1H3/t11-,12+,13-,14-,15+,16-,17-,18-,19+,20-,21-,22+,23-,24-,25-/m1/s1

Standard InChI Key:  MDSZTZZGYKJPBL-MJOPLTPXSA-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: 638.69

Molecular Weight (Monoisotopic): 638.2469

AlogP: -5.57

#Rotatable Bonds: 9

Polar Surface Area: 305.75

Molecular Species: BASE

HBA: 17

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.05

CX Basic pKa: 9.54

CX LogP: -4.50

CX LogD: -9.92

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: 0.87

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