ID: ALA3752502

Max Phase: Preclinical

Molecular Formula: C19H22N2O3S

Molecular Weight: 358.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S1(=O)CCCCN1CC(O)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C19H22N2O3S/c22-15(13-20-11-5-6-12-25(20,23)24)14-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-4,7-10,15,22H,5-6,11-14H2

Standard InChI Key:  KQSYLMFIQXXHQD-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: 358.46

Molecular Weight (Monoisotopic): 358.1351

AlogP: 2.58

#Rotatable Bonds: 4

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: 1.98

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -0.92

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