ID: ALA3753460

Max Phase: Preclinical

Molecular Formula: C23H24N2O3S

Molecular Weight: 408.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)N(Cc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C23H24N2O3S/c1-29(27,28)24(15-18-9-3-2-4-10-18)16-19(26)17-25-22-13-7-5-11-20(22)21-12-6-8-14-23(21)25/h2-14,19,26H,15-17H2,1H3

Standard InChI Key:  LNFVGXZYHJUBDM-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: 408.52

Molecular Weight (Monoisotopic): 408.1508

AlogP: 3.62

#Rotatable Bonds: 7

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: 3.15

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

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