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ID: ALA3189108
Max Phase: Preclinical
Molecular Formula: C15H23BrN2O4S
Molecular Weight: 407.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c(Br)cc1S(=O)(=O)NCCCN1CCOCC1
Standard InChI: InChI=1S/C15H23BrN2O4S/c1-12-10-14(21-2)15(11-13(12)16)23(19,20)17-4-3-5-18-6-8-22-9-7-18/h10-11,17H,3-9H2,1-2H3
Standard InChI Key: QZHFCBOPGSUHPH-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
Parathyroid hormone receptor 47172 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 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: 407.33 | Molecular Weight (Monoisotopic): 406.0562 | AlogP: 1.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.22 | CX Basic pKa: 6.13 | CX LogP: 1.79 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -1.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):