ID: ALA2220021

Max Phase: Preclinical

Molecular Formula: C18H36N4O10

Molecular Weight: 468.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C18H36N4O10/c1-4(23)14-12(27)11(26)8(22)17(30-14)31-15-6(21)2-5(20)9(24)16(15)32-18-13(28)10(25)7(3-19)29-18/h4-18,23-28H,2-3,19-22H2,1H3/t4-,5-,6+,7-,8-,9+,10-,11-,12+,13-,14-,15-,16-,17-,18+/m1/s1

Standard InChI Key:  MEPDGBXIGMERFR-MNNDRVTFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 468.50

Molecular Weight (Monoisotopic): 468.2431

AlogP: -6.26

#Rotatable Bonds: 6

Polar Surface Area: 262.38

Molecular Species: BASE

HBA: 14

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.17

CX Basic pKa: 9.59

CX LogP: -6.01

CX LogD: -10.86

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.17

Np Likeness Score: 1.61

References

1. Guchhait S, Khononov A, Pieńko T, Belakhov V, Baasov T..  (2023)  Balancing Nonsense Mutation Readthrough and Toxicity of Designer Aminoglycosides for Treatment of Genetic Diseases.,  14  (6): [PMID:37312846] [10.1021/acsmedchemlett.3c00089]

Source

Source(1):

• Scientific Literature