ID: ALA4796490

Max Phase: Preclinical

Molecular Formula: C24H39N5O13

Molecular Weight: 605.60

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([N+](=O)[O-])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/C24H39N5O13/c25-6-12-16(31)18(33)19(34)24(39-12)42-22-11(27)5-10(26)21(20(22)35)41-23-17(32)14(28)15(30)13(40-23)7-38-9-3-1-8(2-4-9)29(36)37/h1-4,10-24,30-35H,5-7,25-28H2/t10-,11+,12-,13-,14+,15-,16-,17-,18+,19-,20-,21+,22-,23-,24-/m1/s1

Standard InChI Key:  UWAABXLJFCBPEX-OSMKSXLKSA-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: 605.60

Molecular Weight (Monoisotopic): 605.2544

AlogP: -5.30

#Rotatable Bonds: 9

Polar Surface Area: 314.75

Molecular Species: BASE

HBA: 17

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.05

CX Basic pKa: 9.54

CX LogP: -4.79

CX LogD: -10.21

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.09

Np Likeness Score: 0.82

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