| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4877817
Max Phase: Preclinical
Molecular Formula: C27H34N4O3S2
Molecular Weight: 526.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1cc(C)ccc1C
Standard InChI: InChI=1S/C27H34N4O3S2/c1-5-30(6-2)26-24(23-18-19(3)10-11-20(23)4)28-27(35-26)29-25(32)21-12-14-22(15-13-21)36(33,34)31-16-8-7-9-17-31/h10-15,18H,5-9,16-17H2,1-4H3,(H,28,29,32)
Standard InChI Key: DOOXBBOKNBVTIR-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B complex 2307 Activities
THP-1 11052 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 526.73 | Molecular Weight (Monoisotopic): 526.2072 | AlogP: 5.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.67 | CX Basic pKa: | CX LogP: 6.36 | CX LogD: 6.36 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.83 |
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):