ID: ALA4447938

Max Phase: Preclinical

Molecular Formula: C24H13F3N2O4S2

Molecular Weight: 514.51

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1

Standard InChI:  InChI=1S/C24H13F3N2O4S2/c25-18-11-17(21(26)24(31)22(18)27)23(30)20-9-8-19(34-20)14-2-1-3-15(10-14)29-35(32,33)16-6-4-13(12-28)5-7-16/h1-11,29,31H

Standard InChI Key:  KHIRYSLWKHQOIK-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: 514.51

Molecular Weight (Monoisotopic): 514.0269

AlogP: 5.44

#Rotatable Bonds: 6

Polar Surface Area: 107.26

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.16

CX Basic pKa:

CX LogP: 5.46

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -1.51

References

1. Abdelsamie AS, Salah M, Siebenbürger L, Merabet A, Scheuer C, Frotscher M, Müller ST, Zierau O, Vollmer G, Menger MD, Laschke MW, van Koppen CJ, Marchais-Oberwinkler S, Hartmann RW..  (2019)  Design, Synthesis, and Biological Characterization of Orally Active 17β-Hydroxysteroid Dehydrogenase Type 2 Inhibitors Targeting the Prevention of Osteoporosis.,  62  (15): [PMID:31343176] [10.1021/acs.jmedchem.9b00932]

Source

Source(1):

• Scientific Literature