3'-mono-O-undecylneamine

ID: ALA4292258

Chembl Id: CHEMBL4292258

PubChem CID: 145989397

Max Phase: Preclinical

Molecular Formula: C23H48N4O6

Molecular Weight: 476.66

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](O)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O

Standard InChI:  InChI=1S/C23H48N4O6/c1-2-3-4-5-6-7-8-9-10-11-31-22-17(27)23(32-16(13-24)19(22)29)33-21-15(26)12-14(25)18(28)20(21)30/h14-23,28-30H,2-13,24-27H2,1H3/t14-,15+,16-,17-,18+,19-,20-,21-,22-,23-/m1/s1

Standard InChI Key:  WMAGAPQSNGYLRC-JBWIVTRYSA-N

Alternative Forms

1. Parent:

   

   ALA4292258

   ---

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: 476.66

Molecular Weight (Monoisotopic): 476.3574

AlogP: -0.56

#Rotatable Bonds: 14

Polar Surface Area: 192.46

Molecular Species: BASE

HBA: 10

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.74

CX Basic pKa: 9.43

CX LogP: -0.21

CX LogD: -4.80

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.16

Np Likeness Score: 1.37

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