ID: ALA381324

Max Phase: Preclinical

Molecular Formula: C28H58Cl2N2

Molecular Weight: 422.79

Molecule Type: Small molecule

Representations

Synonyms (1): 1,12-Bis(N-Butylpyrrolidinium)Dodecane Dichloride
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCC[N+]1(CCCCCCCCCCCC[N+]2(CCCC)CCCC2)CCCC1.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C28H58N2.2ClH/c1-3-5-21-29(25-17-18-26-29)23-15-13-11-9-7-8-10-12-14-16-24-30(22-6-4-2)27-19-20-28-30;;/h3-28H2,1-2H3;2*1H/q+2;;/p-2

Standard InChI Key:  JRASMCWSOMBRTQ-UHFFFAOYSA-L

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

Properties

Molecular Weight: 422.79

Molecular Weight (Monoisotopic): 422.4589

AlogP: 7.71

#Rotatable Bonds: 19

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.52

CX LogD: -0.52

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.15

Np Likeness Score: 0.11

References

1. Ng CK, Obando D, Widmer F, Wright LC, Sorrell TC, Jolliffe KA..  (2006)  Correlation of antifungal activity with fungal phospholipase inhibition using a series of bisquaternary ammonium salts.,  49  (2): [PMID:16420066] [10.1021/jm0508843]

Source

Source(1):

• Scientific Literature