ID: ALA3753417

Max Phase: Preclinical

Molecular Formula: C26H24N2O4S

Molecular Weight: 460.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(c1ccccc1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C26H24N2O4S/c29-20(18-28-25-14-6-4-12-23(25)24-13-5-7-15-26(24)28)17-27(19-21-9-8-16-32-21)33(30,31)22-10-2-1-3-11-22/h1-16,20,29H,17-19H2

Standard InChI Key:  GYURIXMTAROCJW-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: 460.56

Molecular Weight (Monoisotopic): 460.1457

AlogP: 4.64

#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: 4.32

CX LogD: 4.32

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.25

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