6-mono-O-heptylneamine

ID: ALA4283128

Chembl Id: CHEMBL4283128

PubChem CID: 145980237

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

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

Standard InChI Key:  QNVGVJCLBKGYIY-QPKWBWRMSA-N

Alternative Forms

1. Parent:

   

   ALA4283128

   ---

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: 12.71

CX Basic pKa: 9.34

CX LogP: -1.99

CX LogD: -6.51

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.19

Np Likeness Score: 1.42

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