ID: ALA4877981

Max Phase: Preclinical

Molecular Formula: C24H25N3O2S

Molecular Weight: 419.55

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(C(=O)N4CCCCC4)cc3)n2)c1

Standard InChI:  InChI=1S/C24H25N3O2S/c1-16-6-7-17(2)20(14-16)21-15-30-24(25-21)26-22(28)18-8-10-19(11-9-18)23(29)27-12-4-3-5-13-27/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,25,26,28)

Standard InChI Key:  XVSWLZNBHZVPDR-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: 419.55

Molecular Weight (Monoisotopic): 419.1667

AlogP: 5.31

#Rotatable Bonds: 4

Polar Surface Area: 62.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.01

CX Basic pKa:

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.85

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