ID: ALA4789217

Max Phase: Preclinical

Molecular Formula: C34H45N5O12

Molecular Weight: 715.76

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)c4cc(-c5ccccc5)nc5ccccc45)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O

Standard InChI:  InChI=1S/C34H45N5O12/c35-17-11-18(36)31(29(46)30(17)50-33-26(43)23(37)24(41)22(13-40)49-33)51-34-28(45)27(44)25(42)21(48-34)12-38-32(47)16-10-20(14-6-2-1-3-7-14)39-19-9-5-4-8-15(16)19/h1-10,17-18,21-31,33-34,40-46H,11-13,35-37H2,(H,38,47)/t17-,18+,21-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31-,33-,34-/m1/s1

Standard InChI Key:  ZLODOWPWWSLOSU-ZSNADLKQSA-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: 715.76

Molecular Weight (Monoisotopic): 715.3065

AlogP: -3.60

#Rotatable Bonds: 9

Polar Surface Area: 298.58

Molecular Species: BASE

HBA: 16

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.05

CX Basic pKa: 9.34

CX LogP: -3.20

CX LogD: -6.93

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.10

Np Likeness Score: 0.43

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