5-Amino-1,10-phenanthroline hemi-hexafluorophosphate(V)

ID: ALA5086217

Max Phase: Preclinical

Molecular Formula: C12H10F6N3P

Molecular Weight: 195.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  F[PH](F)(F)(F)(F)F.Nc1cc2cccnc2c2ncccc12

Standard InChI:  InChI=1S/C12H9N3.F6HP/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;1-7(2,3,4,5)6/h1-7H,13H2;7H

Standard InChI Key:  WVRGXCLDJUXRRT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   28.2014  -11.7089    0.0000 P   0  0  0  0  0  7  0  0  0  0  0  0
   28.1972  -12.5261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.1972  -10.8918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.9071  -11.2962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.9071  -12.1175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.4915  -11.3004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.4915  -12.1134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8622  -14.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8611  -14.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5691  -15.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5673  -13.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2760  -14.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2767  -14.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9852  -15.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6935  -14.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9797  -13.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6853  -14.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3842  -13.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3787  -12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6684  -12.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9724  -12.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4036  -15.3641    0.0000 N   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
 15 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: 195.22

Molecular Weight (Monoisotopic): 195.0796

AlogP: 2.37

#Rotatable Bonds: ┄

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.75

CX LogP: 1.46

CX LogD: 1.45

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.44

Np Likeness Score: -0.43

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