ID: ALA4797905

Max Phase: Preclinical

Molecular Formula: C30H44N4O11

Molecular Weight: 636.70

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(-c5ccccc5)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/C30H44N4O11/c31-11-18-22(36)24(38)25(39)30(42-18)45-28-17(33)10-16(32)27(26(28)40)44-29-23(37)20(34)21(35)19(43-29)12-41-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-30,35-40H,10-12,31-34H2/t16-,17+,18-,19-,20+,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-/m1/s1

Standard InChI Key:  BQAUUSYCOBVPMC-SVNVMMNPSA-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: 636.70

Molecular Weight (Monoisotopic): 636.3007

AlogP: -3.54

#Rotatable Bonds: 9

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: -3.08

CX LogD: -8.50

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: 0.95

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