ID: ALA5087553

Max Phase: Preclinical

Molecular Formula: C19H15F2NO3

Molecular Weight: 343.33

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(F)c(O)c(F)c2)o1

Standard InChI:  InChI=1S/C19H15F2NO3/c1-11-5-3-4-6-15(11)22(2)19(24)17-8-7-16(25-17)12-9-13(20)18(23)14(21)10-12/h3-10,23H,1-2H3

Standard InChI Key:  ZJDOALYGNBGOKS-UHFFFAOYSA-N

Associated Targets(Human)

Estradiol 17-beta-dehydrogenase 1 2224 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Estradiol 17-beta-dehydrogenase 2 1671 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: 343.33Molecular Weight (Monoisotopic): 343.1020AlogP: 4.52#Rotatable Bonds: 3
Polar Surface Area: 53.68Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.03CX Basic pKa: CX LogP: 4.05CX LogD: 3.54
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.76Np Likeness Score: -1.25

References

1. Gargano EM, Mohamed A, Abdelsamie AS, Mangiatordi GF, Drzewiecka H, Jagodziński PP, Mazzini A, van Koppen CJ, Laschke MW, Nicolotti O, Carotti A, Marchais-Oberwinkler S, Hartmann RW, Frotscher M..  (2021)  17β-Hydroxysteroid Dehydrogenase Type 1 Inhibition: A Potential Treatment Option for Non-Small Cell Lung Cancer.,  12  (12.0): [PMID:34917255] [10.1021/acsmedchemlett.1c00462]

Source