3',6-Di-O-decyl neamine

ID: ALA4280733

Chembl Id: CHEMBL4280733

PubChem CID: 145980795

Max Phase: Preclinical

Molecular Formula: C32H66N4O6

Molecular Weight: 602.90

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H66N4O6/c1-3-5-7-9-11-13-15-17-19-39-29-23(34)21-24(35)30(28(29)38)42-32-26(36)31(27(37)25(22-33)41-32)40-20-18-16-14-12-10-8-6-4-2/h23-32,37-38H,3-22,33-36H2,1-2H3/t23-,24+,25-,26-,27-,28-,29+,30-,31-,32-/m1/s1

Standard InChI Key:  OBAFTYQCPDUFRD-SMHMMCSPSA-N

Alternative Forms

1. Parent:

   

   ALA4280733

   ---

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: 602.90

Molecular Weight (Monoisotopic): 602.4982

AlogP: 3.21

#Rotatable Bonds: 23

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: 3.98

CX LogD: -0.74

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: 0.99

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