3'-O-heptyl-6-O-undecyl neamine

ID: ALA4282055

Chembl Id: CHEMBL4282055

PubChem CID: 145981312

Max Phase: Preclinical

Molecular Formula: C30H62N4O6

Molecular Weight: 574.85

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H62N4O6/c1-3-5-7-9-10-11-12-14-16-17-37-27-21(32)19-22(33)28(26(27)36)40-30-24(34)29(25(35)23(20-31)39-30)38-18-15-13-8-6-4-2/h21-30,35-36H,3-20,31-34H2,1-2H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-,30-/m1/s1

Standard InChI Key:  GMKKYGMZPJKEPY-QKOPAVOMSA-N

Alternative Forms

1. Parent:

   

   ALA4282055

   ---

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: 574.85

Molecular Weight (Monoisotopic): 574.4669

AlogP: 2.43

#Rotatable Bonds: 21

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: 3.09

CX LogD: -1.63

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: 1.03

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