ID: ALA3752727

Max Phase: Preclinical

Molecular Formula: C27H26N2O4S

Molecular Weight: 474.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Cc1ccccc1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C27H26N2O4S/c30-22(18-29-26-14-6-4-12-24(26)25-13-5-7-15-27(25)29)17-28(19-23-11-8-16-33-23)34(31,32)20-21-9-2-1-3-10-21/h1-16,22,30H,17-20H2

Standard InChI Key:  ATBAEWYTYWFVIA-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: 474.58

Molecular Weight (Monoisotopic): 474.1613

AlogP: 4.78

#Rotatable Bonds: 9

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: 4.09

CX LogD: 4.09

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.12

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