ID: ALA5081654

Max Phase: Preclinical

Molecular Formula: C24H17F6N2P

Molecular Weight: 332.41

Molecule Type: Unknown

Representations

Canonical SMILES:  F[PH](F)(F)(F)(F)F.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1

Standard InChI:  InChI=1S/C24H16N2.F6HP/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-7(2,3,4,5)6/h1-16H;7H

Standard InChI Key:  YBYOSCBYUYBSCN-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: 332.41

Molecular Weight (Monoisotopic): 332.1313

AlogP: 6.12

#Rotatable Bonds: 2

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.85

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.36

Np Likeness Score: -0.13

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