ID: ALA4566374

Max Phase: Preclinical

Molecular Formula: C15H10F2N2O4S2

Molecular Weight: 384.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)n1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cn1

Standard InChI:  InChI=1S/C15H10F2N2O4S2/c1-25(22,23)19-7-8(6-18-19)11-4-5-12(24-11)15(21)13-9(16)2-3-10(20)14(13)17/h2-7,20H,1H3

Standard InChI Key:  JUTODSVQTUUMCO-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: 384.39

Molecular Weight (Monoisotopic): 384.0050

AlogP: 2.63

#Rotatable Bonds: 4

Polar Surface Area: 89.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.72

CX Basic pKa:

CX LogP: 2.09

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.05

References

1. Abdelsamie AS, Salah M, Siebenbürger L, Hamed MM, Börger C, van Koppen CJ, Frotscher M, Hartmann RW..  (2019)  Development of potential preclinical candidates with promising in vitro ADME profile for the inhibition of type 1 and type 2 17β-Hydroxysteroid dehydrogenases: Design, synthesis, and biological evaluation.,  178  [PMID:31176098] [10.1016/j.ejmech.2019.05.084]

Source

Source(1):

• Scientific Literature