ID: ALA4874222

Max Phase: Preclinical

Molecular Formula: C23H26N4O3S2

Molecular Weight: 470.62

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)c(N)c3)n2)c1

Standard InChI:  InChI=1S/C23H26N4O3S2/c1-15-6-7-16(2)18(12-15)20-14-31-23(25-20)26-22(28)17-8-9-21(19(24)13-17)32(29,30)27-10-4-3-5-11-27/h6-9,12-14H,3-5,10-11,24H2,1-2H3,(H,25,26,28)

Standard InChI Key:  FKWRZPOHBWMDFP-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: 470.62

Molecular Weight (Monoisotopic): 470.1446

AlogP: 4.44

#Rotatable Bonds: 5

Polar Surface Area: 105.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.66

CX Basic pKa: 0.32

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -2.10

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