ID: ALA3753223

Max Phase: Preclinical

Molecular Formula: C24H28N2O4S

Molecular Weight: 440.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C24H28N2O4S/c1-18(2)17-31(28,29)25(16-20-8-7-13-30-20)14-19(27)15-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)26/h3-13,18-19,27H,14-17H2,1-2H3

Standard InChI Key:  LXEDMOOLYSISPT-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: 440.57

Molecular Weight (Monoisotopic): 440.1770

AlogP: 4.24

#Rotatable Bonds: 9

Polar Surface Area: 75.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.09

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