ID: ALA4780051

Max Phase: Preclinical

Molecular Formula: C35H40BrO4P

Molecular Weight: 555.68

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(OCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(O)ccc1O.[Br-]

Standard InChI:  InChI=1S/C35H39O4P.BrH/c36-29-24-25-34(37)33(28-29)35(38)39-26-16-5-3-1-2-4-6-17-27-40(30-18-10-7-11-19-30,31-20-12-8-13-21-31)32-22-14-9-15-23-32;/h7-15,18-25,28H,1-6,16-17,26-27H2,(H-,36,37,38);1H

Standard InChI Key:  DFZNRLVOLKZGLG-UHFFFAOYSA-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: 555.68

Molecular Weight (Monoisotopic): 555.2659

AlogP: 7.37

#Rotatable Bonds: 15

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.56

CX Basic pKa:

CX LogP: 9.72

CX LogD: 9.72

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.07

Np Likeness Score: 0.22

References

1. CatalAn, Mabel, Castro-Castillo, Vicente, Gajardo-de la Fuente, Javier, Aguilera, Jocelyn, Ferreira, Jorge, Ramires-Fernandez, Ricardo, Olmedo, Ivonne, Molina-Berrios, Alfredo, Palominos, Charlotte, Valencia, Marcelo, Dominguez, Marta, Souto, Jose A., Jara, Jose A..  (2020)  Continuous flow synthesis of lipophilic cations derived from benzoic acid as new cytotoxic chemical entities in human head and neck carcinoma cell lines,  11  (10): [PMID:33479625] [10.1039/d0md00153h]

Source

Source(1):

• Scientific Literature