ID: ALA4649255

Max Phase: Preclinical

Molecular Formula: C22H40N2

Molecular Weight: 332.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)=CCC/C(C)=C\CCC(C)=CCNCCCN1CCCC1

Standard InChI:  InChI=1S/C22H40N2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-16-23-15-9-19-24-17-5-6-18-24/h10,12,14,23H,5-9,11,13,15-19H2,1-4H3/b21-12-,22-14?

Standard InChI Key:  PEWBZCRSCVXWEW-GNWIVLFOSA-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: 332.58

Molecular Weight (Monoisotopic): 332.3191

AlogP: 5.48

#Rotatable Bonds: 12

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.98

CX LogP: 4.97

CX LogD: 1.93

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.38

Np Likeness Score: 0.47

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