ID: ALA3754134

Max Phase: Preclinical

Molecular Formula: C22H24N2O4S

Molecular Weight: 412.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C22H24N2O4S/c1-2-29(26,27)23(16-18-8-7-13-28-18)14-17(25)15-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)24/h3-13,17,25H,2,14-16H2,1H3

Standard InChI Key:  ZAEZNXWQXRWNAT-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: 412.51

Molecular Weight (Monoisotopic): 412.1457

AlogP: 3.60

#Rotatable Bonds: 8

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: 2.72

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.23

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