3',6-Di-O-[3,7-(dimethyl)octyl]neamine

ID: ALA4278585

Chembl Id: CHEMBL4278585

PubChem CID: 145981639

Max Phase: Preclinical

Molecular Formula: C34H70N4O6

Molecular Weight: 630.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCCCC(C)CCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCC(C)CCCCC(C)C)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O

Standard InChI:  InChI=1S/C34H70N4O6/c1-21(2)11-7-9-13-23(5)15-17-41-31-25(36)19-26(37)32(30(31)40)44-34-28(38)33(29(39)27(20-35)43-34)42-18-16-24(6)14-10-8-12-22(3)4/h21-34,39-40H,7-20,35-38H2,1-6H3/t23?,24?,25-,26+,27-,28-,29-,30-,31+,32-,33-,34-/m1/s1

Standard InChI Key:  XFFVQOKTOHVMCE-IITNASBQSA-N

Alternative Forms

1. Parent:

   

   ALA4278585

   ---

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: 3.42

#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: 4.24

CX LogD: -0.48

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: 1.14

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