ID: ALA4643480

Max Phase: Preclinical

Molecular Formula: C25H52N6

Molecular Weight: 436.73

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H52N6/c1-23(2)7-5-8-24(3)9-6-10-25(4)11-13-27-15-17-29-19-21-31-22-20-30-18-16-28-14-12-26/h7,9,11,27-31H,5-6,8,10,12-22,26H2,1-4H3/b24-9-,25-11?

Standard InChI Key:  HPPXRRKZAIJQHE-BLIKMNLQSA-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: 436.73

Molecular Weight (Monoisotopic): 436.4253

AlogP: 2.31

#Rotatable Bonds: 22

Polar Surface Area: 86.17

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.75

CX LogP: 2.23

CX LogD: -3.14

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.12

Np Likeness Score: 0.78

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