ID: ALA4794431

Max Phase: Preclinical

Molecular Formula: C34H52N4O11

Molecular Weight: 692.81

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(COC[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]2OCc2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C34H52N4O11/c1-16-3-7-18(8-4-16)13-44-15-23-32(45-14-19-9-5-17(2)6-10-19)24(38)26(40)33(47-23)48-30-20(36)11-21(37)31(29(30)43)49-34-28(42)27(41)25(39)22(12-35)46-34/h3-10,20-34,39-43H,11-15,35-38H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31-,32-,33-,34-/m1/s1

Standard InChI Key:  QBFGQAIXGNHPQM-DTPHEGETSA-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: 692.81

Molecular Weight (Monoisotopic): 692.3633

AlogP: -2.23

#Rotatable Bonds: 12

Polar Surface Area: 260.61

Molecular Species: BASE

HBA: 15

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.07

CX Basic pKa: 9.50

CX LogP: -1.30

CX LogD: -6.62

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: 0.84

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