ID: ALA4648294

Max Phase: Preclinical

Molecular Formula: C19H36N2

Molecular Weight: 292.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)=CCC/C(C)=C\CCC(C)=CCNCCCCN

Standard InChI:  InChI=1S/C19H36N2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-16-21-15-6-5-14-20/h9,11,13,21H,5-8,10,12,14-16,20H2,1-4H3/b18-11-,19-13?

Standard InChI Key:  XSVVQHKMJPUNSL-JWGQVPOCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 292.51

Molecular Weight (Monoisotopic): 292.2878

AlogP: 4.73

#Rotatable Bonds: 12

Polar Surface Area: 38.05

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.39

CX LogP: 4.27

CX LogD: -0.79

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.40

Np Likeness Score: 1.26

References

1. Lieutaud A, Pieri C, Bolla JM, Brunel JM..  (2020)  New Polyaminoisoprenyl Antibiotics Enhancers against Two Multidrug-Resistant Gram-Negative Bacteria from Enterobacter and Salmonella Species.,  63  (18): [PMID:32840108] [10.1021/acs.jmedchem.0c01335]

Source

Source(1):

• Scientific Literature