ID: ALA3629589

Max Phase: Preclinical

Molecular Formula: C21H15F2N3O4S2

Molecular Weight: 475.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s3)c2)c1

Standard InChI:  InChI=1S/C21H15F2N3O4S2/c1-26-10-18(24-11-26)32(29,30)25-13-4-2-3-12(9-13)16-7-8-17(31-16)21(28)19-14(22)5-6-15(27)20(19)23/h2-11,25,27H,1H3

Standard InChI Key:  BPWHZPFCTAZPMO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 475.50

Molecular Weight (Monoisotopic): 475.0472

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 101.29

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.73

CX Basic pKa: 2.52

CX LogP: 4.16

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.36

References

1. Abdelsamie AS, Bey E, Gargano EM, van Koppen CJ, Empting M, Frotscher M..  (2015)  Towards the evaluation in an animal disease model: Fluorinated 17β-HSD1 inhibitors showing strong activity towards both the human and the rat enzyme.,  103  [PMID:26322835] [10.1016/j.ejmech.2015.08.030]

Source

Source(1):

• Scientific Literature