3',6-Di-O-undecyl neamine

ID: ALA4291379

Chembl Id: CHEMBL4291379

PubChem CID: 145988049

Max Phase: Preclinical

Molecular Formula: C34H70N4O6

Molecular Weight: 630.96

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H70N4O6/c1-3-5-7-9-11-13-15-17-19-21-41-31-25(36)23-26(37)32(30(31)40)44-34-28(38)33(29(39)27(24-35)43-34)42-22-20-18-16-14-12-10-8-6-4-2/h25-34,39-40H,3-24,35-38H2,1-2H3/t25-,26+,27-,28-,29-,30-,31+,32-,33-,34-/m1/s1

Standard InChI Key:  JTYSVGMLGXVYGS-MRUDNGBMSA-N

Alternative Forms

1. Parent:

   

   ALA4291379

   ---

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: 630.96

Molecular Weight (Monoisotopic): 630.5295

AlogP: 3.99

#Rotatable Bonds: 25

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: 4.87

CX LogD: 0.15

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.08

Np Likeness Score: 0.94

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