ID: ALA3752740

Max Phase: Preclinical

Molecular Formula: C22H28N2O3S

Molecular Weight: 400.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCCCC1

Standard InChI:  InChI=1S/C22H28N2O3S/c1-28(26,27)24(17-9-3-2-4-10-17)16-18(25)15-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-8,11-14,17-18,25H,2-4,9-10,15-16H2,1H3

Standard InChI Key:  IIVBNWXBONBKKG-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: 400.54

Molecular Weight (Monoisotopic): 400.1821

AlogP: 3.75

#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: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.96

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