3',6-Di-O-octyl neamine

ID: ALA4289475

Chembl Id: CHEMBL4289475

PubChem CID: 145989734

Max Phase: Preclinical

Molecular Formula: C28H58N4O6

Molecular Weight: 546.79

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H58N4O6/c1-3-5-7-9-11-13-15-35-25-19(30)17-20(31)26(24(25)34)38-28-22(32)27(23(33)21(18-29)37-28)36-16-14-12-10-8-6-4-2/h19-28,33-34H,3-18,29-32H2,1-2H3/t19-,20+,21-,22-,23-,24-,25+,26-,27-,28-/m1/s1

Standard InChI Key:  VEXFUECDWDJBRV-IRAIGEJKSA-N

Alternative Forms

1. Parent:

   

   ALA4289475

   ---

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

Calculated Properties

Molecular Weight: 546.79

Molecular Weight (Monoisotopic): 546.4356

AlogP: 1.65

#Rotatable Bonds: 19

Polar Surface Area: 181.46

Molecular Species: BASE

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.81

CX Basic pKa: 9.54

CX LogP: 2.20

CX LogD: -2.51

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.13

Np Likeness Score: 1.09

References

1. Zimmermann L, Kempf J, Briée F, Swain J, Mingeot-Leclercq MP, Décout JL..  (2018)  Broad-spectrum antibacterial amphiphilic aminoglycosides: A new focus on the structure of the lipophilic groups extends the series of active dialkyl neamines.,  157  [PMID:30282323] [10.1016/j.ejmech.2018.08.022]

Source

Source(1):

• Scientific Literature