ID: ALA4794592

Max Phase: Preclinical

Molecular Formula: C29H42N4O13

Molecular Weight: 654.67

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)c4ccc5cc(O)ccc5c4)[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/C29H42N4O13/c30-14-7-15(31)26(24(41)25(14)45-28-21(38)18(32)19(36)17(9-34)44-28)46-29-23(40)22(39)20(37)16(43-29)8-33-27(42)12-2-1-11-6-13(35)4-3-10(11)5-12/h1-6,14-26,28-29,34-41H,7-9,30-32H2,(H,33,42)/t14-,15+,16-,17-,18+,19-,20-,21-,22+,23-,24-,25+,26-,28-,29-/m1/s1

Standard InChI Key:  JLNQQRMNBIMJLQ-GWFZJZCASA-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: 654.67

Molecular Weight (Monoisotopic): 654.2748

AlogP: -4.96

#Rotatable Bonds: 8

Polar Surface Area: 305.92

Molecular Species: BASE

HBA: 16

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.94

CX Basic pKa: 9.34

CX LogP: -5.23

CX LogD: -8.42

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: 0.96

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