ID: ALA4780949

Max Phase: Preclinical

Molecular Formula: C31H44N6O11

Molecular Weight: 676.72

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(-c5nc6ccccc6[nH]5)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/C31H44N6O11/c32-10-18-22(39)24(41)25(42)31(45-18)48-28-15(34)9-14(33)27(26(28)43)47-30-23(40)20(35)21(38)19(46-30)11-44-13-7-5-12(6-8-13)29-36-16-3-1-2-4-17(16)37-29/h1-8,14-15,18-28,30-31,38-43H,9-11,32-35H2,(H,36,37)/t14-,15+,18-,19-,20+,21-,22-,23-,24+,25-,26-,27+,28-,30-,31-/m1/s1

Standard InChI Key:  LZGDKAXDPCWWHF-YULMUCNISA-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: 676.72

Molecular Weight (Monoisotopic): 676.3068

AlogP: -3.66

#Rotatable Bonds: 9

Polar Surface Area: 300.29

Molecular Species: BASE

HBA: 16

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.44

CX Basic pKa: 9.54

CX LogP: -3.42

CX LogD: -8.84

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.10

Np Likeness Score: 0.65

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