ID: ALA4878951

Max Phase: Preclinical

Molecular Formula: C24H27N3O3S2

Molecular Weight: 469.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)c1

Standard InChI:  InChI=1S/C24H27N3O3S2/c1-3-18-8-7-17(2)21(15-18)22-16-31-24(25-22)26-23(28)19-9-11-20(12-10-19)32(29,30)27-13-5-4-6-14-27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,26,28)

Standard InChI Key:  BEMINDLDCKMQKK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 469.63

Molecular Weight (Monoisotopic): 469.1494

AlogP: 5.11

#Rotatable Bonds: 6

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.44

CX Basic pKa:

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -2.08

References

1. Shukla NM, Chan M, Lao FS, Chu PJ, Belsuzarri M, Yao S, Nan J, Sato-Kaneko F, Saito T, Hayashi T, Corr M, Carson DA, Cottam HB..  (2021)  Structure-activity relationship studies in substituted sulfamoyl benzamidothiazoles that prolong NF-κB activation.,  43  [PMID:34274759] [10.1016/j.bmc.2021.116242]

Source

Source(1):

• Scientific Literature