ID: ALA4552641

Max Phase: Preclinical

Molecular Formula: C24H13F6NO4S2

Molecular Weight: 557.49

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F

Standard InChI:  InChI=1S/C24H13F6NO4S2/c25-16-11-14(20(26)23(33)21(16)27)22(32)18-9-8-17(36-18)12-4-3-5-13(10-12)31-37(34,35)19-7-2-1-6-15(19)24(28,29)30/h1-11,31,33H

Standard InChI Key:  MMECSDRIPCDVPA-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: 557.49

Molecular Weight (Monoisotopic): 557.0190

AlogP: 6.59

#Rotatable Bonds: 6

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.13

CX Basic pKa:

CX LogP: 6.48

CX LogD: 4.93

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: -1.41

References

1. Abdelsamie AS, Herath S, Biskupek Y, Börger C, Siebenbürger L, Salah M, Scheuer C, Marchais-Oberwinkler S, Frotscher M, Pohlemann T, Menger MD, Hartmann RW, Laschke MW, van Koppen CJ..  (2019)  Targeted Endocrine Therapy: Design, Synthesis, and Proof-of-Principle of 17β-Hydroxysteroid Dehydrogenase Type 2 Inhibitors in Bone Fracture Healing.,  62  (3): [PMID:30645111] [10.1021/acs.jmedchem.8b01493]

Source

Source(1):

• Scientific Literature