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ID: ALA1705783
Max Phase: Preclinical
Molecular Formula: C9H8BrN3S
Molecular Weight: 270.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(S)nnc1-c1ccccc1Br
Standard InChI: InChI=1S/C9H8BrN3S/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14)
Standard InChI Key: YCYXELBWIYJJNP-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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Associated Targets(non-human)
Putative uncharacterized protein 6616 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: 270.15 | Molecular Weight (Monoisotopic): 268.9622 | AlogP: 2.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.39 | CX Basic pKa: 1.36 | CX LogP: 2.69 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.81 | Np Likeness Score: -1.99 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):