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ID: ALA1560584
Max Phase: Preclinical
Molecular Formula: C14H15N3O2S
Molecular Weight: 289.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)nc(SCC(=O)Nc2ccccc2C)n1
Standard InChI: InChI=1S/C14H15N3O2S/c1-9-5-3-4-6-11(9)16-13(19)8-20-14-15-10(2)7-12(18)17-14/h3-7H,8H2,1-2H3,(H,16,19)(H,15,17,18)
Standard InChI Key: HXYGPGBGEFXPNY-UHFFFAOYSA-N
Associated Targets(Human)
MCOLN3 protein 319 Activities
Microtubule-associated protein tau 95507 Activities
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Associated Targets(non-human)
Ion channel NompC 277 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: 289.36 | Molecular Weight (Monoisotopic): 289.0885 | AlogP: 2.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.23 | CX Basic pKa: 1.74 | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -2.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):