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

ID: ALA5080118

Max Phase: Preclinical

Molecular Formula: C12H8F6N3O2P

Molecular Weight: 225.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  F[PH](F)(F)(F)(F)F.O=[N+]([O-])c1cc2cccnc2c2ncccc12

Standard InChI:  InChI=1S/C12H7N3O2.F6HP/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12;1-7(2,3,4,5)6/h1-7H;7H

Standard InChI Key:  GMNMBHPXAKTOKX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   18.6922  -11.4819    0.0000 P   0  0  0  0  0  7  0  0  0  0  0  0
   18.6881  -12.2991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6881  -10.6648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3980  -11.0692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3980  -11.8905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9823  -11.0734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9823  -11.8864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3944  -14.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3932  -15.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1013  -15.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0995  -14.1726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8081  -14.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8088  -15.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5174  -15.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2256  -15.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5118  -14.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2175  -14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9164  -14.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9108  -13.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2005  -12.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5045  -13.3599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9400  -15.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6453  -15.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9449  -16.6154    0.0000 O   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
 22 23  2  0
 22 24  1  0
 15 22  1  0
M  CHG  2  22   1  24  -1
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: 225.21

Molecular Weight (Monoisotopic): 225.0538

AlogP: 2.69

#Rotatable Bonds: 1

Polar Surface Area: 68.92

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.79

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.36

Np Likeness Score: -0.91

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