ID: ALA5089172

Max Phase: Preclinical

Molecular Formula: C19H16FNO3

Molecular Weight: 325.34

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2F)o1

Standard InChI:  InChI=1S/C19H16FNO3/c1-12-5-3-4-6-16(12)21(2)19(23)18-10-9-17(24-18)14-8-7-13(22)11-15(14)20/h3-11,22H,1-2H3

Standard InChI Key:  LBYAQMWZIBBHTI-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: 325.34

Molecular Weight (Monoisotopic): 325.1114

AlogP: 4.38

#Rotatable Bonds: 3

Polar Surface Area: 53.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.13

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.30

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]

2. Mohamed A, Salah M, Tahoun M, Hawner M, Abdelsamie AS, Frotscher M..  (2022)  Dual Targeting of Steroid Sulfatase and 17β-Hydroxysteroid Dehydrogenase Type 1 by a Novel Drug-Prodrug Approach: A Potential Therapeutic Option for the Treatment of Endometriosis.,  65  (17.0): [PMID:35993890] [10.1021/acs.jmedchem.2c00589]

Source

Source(1):

• Scientific Literature