ID: ALA3753932

Max Phase: Preclinical

Molecular Formula: C18H21N3O3S

Molecular Weight: 359.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S1(=O)NCCCN1CC(O)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C18H21N3O3S/c22-14(12-20-11-5-10-19-25(20,23)24)13-21-17-8-3-1-6-15(17)16-7-2-4-9-18(16)21/h1-4,6-9,14,19,22H,5,10-13H2

Standard InChI Key:  BBBPEHQCJMODKI-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: 359.45

Molecular Weight (Monoisotopic): 359.1304

AlogP: 1.70

#Rotatable Bonds: 4

Polar Surface Area: 74.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.51

CX Basic pKa: 0.22

CX LogP: 1.08

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.51

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