ID: ALA4553192

Max Phase: Preclinical

Molecular Formula: C20H22F2O4

Molecular Weight: 364.39

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(F)c(OC)cc3F)OCOC2=CC1=O

Standard InChI:  InChI=1S/C20H22F2O4/c1-4-5-13-10-20(19(9-17(13)23)25-11-26-20)12(2)6-14-7-16(22)18(24-3)8-15(14)21/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3/t12-,13-,20+/m0/s1

Standard InChI Key:  HBZILKFBVZHWIS-KQHSUYLTSA-N

Associated Targets(Human)

M14 47487 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

NCI-H460 60772 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: 364.39Molecular Weight (Monoisotopic): 364.1486AlogP: 3.94#Rotatable Bonds: 6
Polar Surface Area: 44.76Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 4.28CX LogD: 4.28
Aromatic Rings: 1Heavy Atoms: 26QED Weighted: 0.72Np Likeness Score: 0.80

References

1. Huang Z, Williams RB, Martin SM, Lawrence JA, Norman VL, O'Neil-Johnson M, Harding J, Mangette JE, Liu S, Guzzo PR, Starks CM, Eldridge GR..  (2018)  Bifidenone: Structure-Activity Relationship and Advanced Preclinical Candidate.,  61  (15): [PMID:29995409] [10.1021/acs.jmedchem.7b01644]

Source