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ID: ALA1864101
Max Phase: Preclinical
Molecular Formula: C17H17BrN2O6S2
Molecular Weight: 489.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(Br)s2)cc1
Standard InChI: InChI=1S/C17H17BrN2O6S2/c1-10(17(23)26-9-14(22)15-7-8-16(18)27-15)20-28(24,25)13-5-3-12(4-6-13)19-11(2)21/h3-8,10,20H,9H2,1-2H3,(H,19,21)/t10-/m0/s1
Standard InChI Key: QYALGSRJOXRXSF-JTQLQIEISA-N
Associated Targets(Human)
Nuclear receptor subfamily 0 group B member 1 493 Activities
HEK293 82097 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 489.37 | Molecular Weight (Monoisotopic): 487.9711 | AlogP: 2.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 118.64 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.18 | CX Basic pKa: | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):