ID: ALA1487843

Max Phase: Preclinical

Molecular Formula: C17H20N2O3S

Molecular Weight: 332.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O

Standard InChI:  InChI=1S/C17H20N2O3S/c1-18(23(2,21)22)11-13(20)12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,13,20H,11-12H2,1-2H3

Standard InChI Key:  SYCWYYGVBFXMIO-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: 332.43

Molecular Weight (Monoisotopic): 332.1195

AlogP: 2.05

#Rotatable Bonds: 5

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: 1.42

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -0.96

References

1. PubChem BioAssay data set, 

2. 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]

3.  (2016)  Carbazole-containing sulfonamides as cryptochrome modulators, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data