ID: ALA3753394

Max Phase: Preclinical

Molecular Formula: C23H26N2O5S

Molecular Weight: 442.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H26N2O5S/c1-29-13-14-31(27,28)24(17-19-7-6-12-30-19)15-18(26)16-25-22-10-4-2-8-20(22)21-9-3-5-11-23(21)25/h2-12,18,26H,13-17H2,1H3

Standard InChI Key:  SZOZTABZVQOHHU-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: 442.54

Molecular Weight (Monoisotopic): 442.1562

AlogP: 3.23

#Rotatable Bonds: 10

Polar Surface Area: 84.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.15

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