ID: ALA4799209

Max Phase: Preclinical

Molecular Formula: C38H50N4O12

Molecular Weight: 754.83

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)CCCc4cc5ccc6cccc7ccc(c4)c5c67)[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/C38H50N4O12/c39-21-13-22(40)36(34(50)35(21)53-37-31(47)28(41)29(45)24(15-43)52-37)54-38-33(49)32(48)30(46)23(51-38)14-42-25(44)6-1-3-16-11-19-9-7-17-4-2-5-18-8-10-20(12-16)27(19)26(17)18/h2,4-5,7-12,21-24,28-38,43,45-50H,1,3,6,13-15,39-41H2,(H,42,44)/t21-,22+,23-,24-,28+,29-,30-,31-,32+,33-,34-,35+,36-,37-,38-/m1/s1

Standard InChI Key:  VKNLXJOULRAFOO-BTEAEAAVSA-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: 754.83

Molecular Weight (Monoisotopic): 754.3425

AlogP: -2.21

#Rotatable Bonds: 11

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: -2.21

CX LogD: -5.94

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: 0.79

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