ID: ALA4785499

Max Phase: Preclinical

Molecular Formula: C38H46N4O15

Molecular Weight: 798.80

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)c4ccccc4-c4c5ccc(=O)cc-5oc5cc(O)ccc45)[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/C38H46N4O15/c39-20-11-21(40)35(33(51)34(20)56-37-30(48)27(41)28(46)25(13-43)55-37)57-38-32(50)31(49)29(47)24(54-38)12-42-36(52)17-4-2-1-3-16(17)26-18-7-5-14(44)9-22(18)53-23-10-15(45)6-8-19(23)26/h1-10,20-21,24-25,27-35,37-38,43-44,46-51H,11-13,39-41H2,(H,42,52)/t20-,21+,24-,25-,27+,28-,29-,30-,31+,32-,33-,34+,35-,37-,38-/m1/s1

Standard InChI Key:  DPZOYCXOFCVGNO-NBWXLOLZSA-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: 798.80

Molecular Weight (Monoisotopic): 798.2960

AlogP: -3.24

#Rotatable Bonds: 9

Polar Surface Area: 336.13

Molecular Species: ZWITTERION

HBA: 18

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.39

CX Basic pKa: 9.34

CX LogP: -5.21

CX LogD: -6.70

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.07

Np Likeness Score: 0.94

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