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ID: ALA4877146
Max Phase: Preclinical
Molecular Formula: C22H24N4O3S2
Molecular Weight: 456.59
Molecule Type: Unknown
Associated Items:
ID: ALA4877146
Max Phase: Preclinical
Molecular Formula: C22H24N4O3S2
Molecular Weight: 456.59
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)c1
Standard InChI: InChI=1S/C22H24N4O3S2/c1-15-3-4-16(2)19(13-15)20-14-30-22(24-20)25-21(27)17-5-7-18(8-6-17)31(28,29)26-11-9-23-10-12-26/h3-8,13-14,23H,9-12H2,1-2H3,(H,24,25,27)
Standard InChI Key: UXRMNWAYSDIJTF-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 456.59 | Molecular Weight (Monoisotopic): 456.1290 | AlogP: 3.27 | #Rotatable Bonds: 5 |
Polar Surface Area: 91.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.44 | CX Basic pKa: 7.16 | CX LogP: 3.99 | CX LogD: 3.79 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -2.10 |
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] |
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