ID: ALA3752021

Max Phase: Preclinical

Molecular Formula: C22H26F2N2O3S

Molecular Weight: 436.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCC(F)(F)CC1

Standard InChI:  InChI=1S/C22H26F2N2O3S/c1-30(28,29)26(16-10-12-22(23,24)13-11-16)15-17(27)14-25-20-8-4-2-6-18(20)19-7-3-5-9-21(19)25/h2-9,16-17,27H,10-15H2,1H3

Standard InChI Key:  NYPXLADZHKJEIQ-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: 436.52

Molecular Weight (Monoisotopic): 436.1632

AlogP: 3.99

#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: 2.71

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -0.75

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