ID: ALA3752613

Max Phase: Preclinical

Molecular Formula: C23H24N2O4S

Molecular Weight: 424.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(C1CC1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C23H24N2O4S/c26-17(14-24(16-18-6-5-13-29-18)30(27,28)19-11-12-19)15-25-22-9-3-1-7-20(22)21-8-2-4-10-23(21)25/h1-10,13,17,19,26H,11-12,14-16H2

Standard InChI Key:  VASICDYHZRSWQB-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: 424.52

Molecular Weight (Monoisotopic): 424.1457

AlogP: 3.74

#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: 2.98

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.07

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