ID: ALA4789464

Max Phase: Preclinical

Molecular Formula: C26H50N4O12

Molecular Weight: 610.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[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/C26H50N4O12/c1-2-3-4-5-6-7-15(32)30-9-13-18(34)20(36)21(37)26(39-13)42-24-12(28)8-11(27)23(22(24)38)41-25-19(35)16(29)17(33)14(10-31)40-25/h11-14,16-26,31,33-38H,2-10,27-29H2,1H3,(H,30,32)/t11-,12+,13-,14-,16+,17-,18-,19-,20+,21-,22-,23+,24-,25-,26-/m1/s1

Standard InChI Key:  QTOGNHCPLYDRND-NWZRKXCLSA-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: 610.70

Molecular Weight (Monoisotopic): 610.3425

AlogP: -4.77

#Rotatable Bonds: 13

Polar Surface Area: 285.69

Molecular Species: BASE

HBA: 15

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.05

CX Basic pKa: 9.34

CX LogP: -4.32

CX LogD: -8.06

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.09

Np Likeness Score: 1.06

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