ID: ALA4777707

Max Phase: Preclinical

Molecular Formula: C25H48N4O12

Molecular Weight: 596.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCC(=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/C25H48N4O12/c1-2-3-4-5-6-14(31)29-8-12-17(33)19(35)20(36)25(38-12)41-23-11(27)7-10(26)22(21(23)37)40-24-18(34)15(28)16(32)13(9-30)39-24/h10-13,15-25,30,32-37H,2-9,26-28H2,1H3,(H,29,31)/t10-,11+,12-,13-,15+,16-,17-,18-,19+,20-,21-,22+,23-,24-,25-/m1/s1

Standard InChI Key:  XMGMIMSZBLPQCW-SLBGISSRSA-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: 596.67

Molecular Weight (Monoisotopic): 596.3269

AlogP: -5.16

#Rotatable Bonds: 12

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: -4.76

CX LogD: -8.50

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.09

Np Likeness Score: 1.08

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