ID: ALA4875854

Max Phase: Preclinical

Molecular Formula: C23H25N3O3S2

Molecular Weight: 455.61

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C)c(-c2cnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)s2)c1

Standard InChI:  InChI=1S/C23H25N3O3S2/c1-16-6-7-17(2)20(14-16)21-15-24-23(30-21)25-22(27)18-8-10-19(11-9-18)31(28,29)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25,27)

Standard InChI Key:  JVRVQIZJZFZUGY-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: 455.61

Molecular Weight (Monoisotopic): 455.1337

AlogP: 4.85

#Rotatable Bonds: 5

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.50

CX Basic pKa:

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.92

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