ID: ALA5093058

Max Phase: Preclinical

Molecular Formula: C12H8ClF6N2P

Molecular Weight: 214.66

Molecule Type: Unknown

Representations

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

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: 214.66

Molecular Weight (Monoisotopic): 214.0298

AlogP: 3.44

#Rotatable Bonds: 0

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

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