ID: ALA202870

Max Phase: Preclinical

Molecular Formula: C36H78Br2P2

Molecular Weight: 572.97

Molecule Type: Small molecule

Representations

Synonyms (1): 1,12-Bis(Tributyl Phosphonium)Dodecane Dibromide
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCC[P+](CCCC)(CCCC)CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-]

Standard InChI:  InChI=1S/C36H78P2.2BrH/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6;;/h7-36H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  ZQHJAOSIJREVKP-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: 572.97

Molecular Weight (Monoisotopic): 572.5568

AlogP: 13.72

#Rotatable Bonds: 31

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 12.46

CX LogD: 12.46

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.06

Np Likeness Score: 0.08

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