ID: ALA3752125

Max Phase: Preclinical

Molecular Formula: C20H22F2N2O3S

Molecular Weight: 408.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CC(F)(F)C1

Standard InChI:  InChI=1S/C20H22F2N2O3S/c1-28(26,27)24(14-10-20(21,22)11-14)13-15(25)12-23-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23/h2-9,14-15,25H,10-13H2,1H3

Standard InChI Key:  WRMVQLFOIKVEIT-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: 408.47

Molecular Weight (Monoisotopic): 408.1319

AlogP: 3.21

#Rotatable Bonds: 6

Polar Surface Area: 62.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -0.78

References

1. Humphries PS, Bersot R, Kincaid J, Mabery E, McCluskie K, Park T, Renner T, Riegler E, Steinfeld T, Turtle ED, Wei ZL, Willis E..  (2016)  Carbazole-containing sulfonamides and sulfamides: Discovery of cryptochrome modulators as antidiabetic agents.,  26  (3): [PMID:26778255] [10.1016/j.bmcl.2015.12.102]

2.  (2016)  Carbazole-containing sulfonamides as cryptochrome modulators, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data