3'-mono-O-heptylneamine

ID: ALA4293719

Chembl Id: CHEMBL4293719

PubChem CID: 145989452

Max Phase: Preclinical

Molecular Formula: C19H40N4O6

Molecular Weight: 420.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCO[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/C19H40N4O6/c1-2-3-4-5-6-7-27-18-13(23)19(28-12(9-20)15(18)25)29-17-11(22)8-10(21)14(24)16(17)26/h10-19,24-26H,2-9,20-23H2,1H3/t10-,11+,12-,13-,14+,15-,16-,17-,18-,19-/m1/s1

Standard InChI Key:  MZVZVZNOMLOTQV-ITRADPEYSA-N

Alternative Forms

1. Parent:

   

   ALA4293719

   ---

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: 420.55

Molecular Weight (Monoisotopic): 420.2948

AlogP: -2.12

#Rotatable Bonds: 10

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: -1.99

CX LogD: -6.58

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.19

Np Likeness Score: 1.55

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