ID: ALA5080118

Max Phase: Preclinical

Molecular Formula: C12H8F6N3O2P

Molecular Weight: 225.21

Molecule Type: Unknown

Associated Items:

Representations

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

Associated Targets(Human)

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

U-251 51189 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SH-SY5Y 11521 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

H22 575 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

B16 5829 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 225.21Molecular Weight (Monoisotopic): 225.0538AlogP: 2.69#Rotatable Bonds: 1
Polar Surface Area: 68.92Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.79CX LogP: 2.23CX LogD: 2.23
Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.36Np 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