2-Chloro-1,10-phenanthroline hemi-hexafluorophosphate(V)

ID: ALA5093058

Max Phase: Preclinical

Molecular Formula: C12H8ClF6N2P

Molecular Weight: 214.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc2ccc3cccnc3c2n1.F[PH](F)(F)(F)(F)F

Standard InChI:  InChI=1S/C12H7ClN2.F6HP/c13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;1-7(2,3,4,5)6/h1-7H;7H

Standard InChI Key:  RXUOZRCOJINAEX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.4914  -11.9772    0.0000 P   0  0  0  0  0  7  0  0  0  0  0  0
   10.4873  -12.7944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4873  -11.1600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972  -11.5645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972  -12.3858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815  -11.5686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815  -12.3817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519  -15.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508  -16.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588  -16.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571  -14.8618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657  -15.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664  -16.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750  -16.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832  -16.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8694  -14.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5750  -15.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2739  -14.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684  -14.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5581  -13.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621  -14.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492  -12.8197    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 13  1  0
 12 11  1  0
 11  8  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 17  1  0
 16 12  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
M  END

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

Calculated Properties

Molecular Weight: 214.66

Molecular Weight (Monoisotopic): 214.0298

AlogP: 3.44

#Rotatable Bonds: ┄

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.64

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.42

Np Likeness Score: -0.85

References

1. Zhao Z, Li X, Cui Z, Tong T, Zhang Y, Zhang Y, Yang X, Keerthiga R, Fu C, Fu A..  (2022)  Synthesis of Hemiprotonic Phenanthroline-Phenanthroline⁺ Compounds with both Antitumor and Antimicrobial Activity.,  65  (3.0): [PMID:35073076] [10.1021/acs.jmedchem.1c01982]

Source

Source(1):

• Scientific Literature