ID: ALA4534841

Max Phase: Preclinical

Molecular Formula: C23H21FN2O2

Molecular Weight: 376.43

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1c(F)cccc12

Standard InChI:  InChI=1S/C23H21FN2O2/c1-12-10-18(27)19(15-8-6-14(7-9-15)13(2)11-25)21-16-4-3-5-17(24)20(16)23(28)26-22(12)21/h3-10,13,27H,11,25H2,1-2H3,(H,26,28)/t13-/m0/s1

Standard InChI Key:  RSNXQLCFTDYTSU-ZDUSSCGKSA-N

Associated Targets(Human)

PDZ-binding kinase 995 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A549 127892 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HCT-116 91556 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HCT-15 51914 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: 376.43Molecular Weight (Monoisotopic): 376.1587AlogP: 4.56#Rotatable Bonds: 3
Polar Surface Area: 79.11Molecular Species: BASEHBA: 3HBD: 3
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.06CX Basic pKa: 9.89CX LogP: 3.61CX LogD: 2.36
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.46Np Likeness Score: -0.20

References

1. Hu QF, Gao TT, Shi YJ, Lei Q, Liu ZH, Feng Q, Chen ZJ, Yu LT..  (2019)  Design, synthesis and biological evaluation of novel 1-phenyl phenanthridin-6(5H)-one derivatives as anti-tumor agents targeting TOPK.,  162  [PMID:30453248] [10.1016/j.ejmech.2018.11.007]

Source