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ID: ALA4873918
Max Phase: Preclinical
Molecular Formula: C24H27N3O3S2
Molecular Weight: 469.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)NC4CCCCC4)cc3)n2)c1
Standard InChI: InChI=1S/C24H27N3O3S2/c1-16-8-9-17(2)21(14-16)22-15-31-24(25-22)26-23(28)18-10-12-20(13-11-18)32(29,30)27-19-6-4-3-5-7-19/h8-15,19,27H,3-7H2,1-2H3,(H,25,26,28)
Standard InChI Key: ANGATMALGYUUFF-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B complex 2307 Activities
THP-1 11052 Activities
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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: 469.63 | Molecular Weight (Monoisotopic): 469.1494 | AlogP: 5.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.69 | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 6.10 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.51 | 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):