ID: ALA5287091

Max Phase: Preclinical

Molecular Formula: C12H9Cl5N2O2S2

Molecular Weight: 454.62

Representations

Canonical SMILES:  Cc1nc(NS(=O)(=O)c2ccc(Cl)cc2Cl)sc1CC(Cl)(Cl)Cl

Standard InChI:  InChI=1S/C12H9Cl5N2O2S2/c1-6-9(5-12(15,16)17)22-11(18-6)19-23(20,21)10-3-2-7(13)4-8(10)14/h2-4H,5H2,1H3,(H,18,19)

Standard InChI Key:  WPTXLBULOAYVJZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 454.62

Molecular Weight (Monoisotopic): 451.8548

AlogP: 5.47

#Rotatable Bonds: 4

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.59

CX Basic pKa: 0.60

CX LogP: 5.04

CX LogD: 4.41

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -2.01

References

1. Chuanxin Z, Shengzheng W, Lei D, Duoli X, Jin L, Fuzeng R, Aiping L, Ge Z..  (2020)  Progress in 11β-HSD1 inhibitors for the treatment of metabolic diseases: A comprehensive guide to their chemical structure diversity in drug development.,  191  [PMID:32088493] [10.1016/j.ejmech.2020.112134]

Source

Source(1):

• Scientific Literature