ID: ALA4875908

Max Phase: Preclinical

Molecular Formula: C24H27N3O4S2

Molecular Weight: 485.63

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(S(=O)(=O)N2CCCCC2)ccc1C(=O)Nc1nc(-c2cc(C)ccc2C)cs1

Standard InChI:  InChI=1S/C24H27N3O4S2/c1-16-7-8-17(2)20(13-16)21-15-32-24(25-21)26-23(28)19-10-9-18(14-22(19)31-3)33(29,30)27-11-5-4-6-12-27/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,25,26,28)

Standard InChI Key:  PMAKZDUZRASAEO-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: 485.63

Molecular Weight (Monoisotopic): 485.1443

AlogP: 4.86

#Rotatable Bonds: 6

Polar Surface Area: 88.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.81

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 3

Heavy Atoms: 33

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