ID: ALA4795796

Max Phase: Preclinical

Molecular Formula: C30H58N4O12

Molecular Weight: 666.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCC(=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/C30H58N4O12/c1-2-3-4-5-6-7-8-9-10-11-19(36)34-13-17-22(38)24(40)25(41)30(43-17)46-28-16(32)12-15(31)27(26(28)42)45-29-23(39)20(33)21(37)18(14-35)44-29/h15-18,20-30,35,37-42H,2-14,31-33H2,1H3,(H,34,36)/t15-,16+,17-,18-,20+,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-/m1/s1

Standard InChI Key:  BZJGCPWLNFLSKF-JMTDOGIVSA-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: 666.81

Molecular Weight (Monoisotopic): 666.4051

AlogP: -3.21

#Rotatable Bonds: 17

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: -2.54

CX LogD: -6.28

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.07

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