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ID: ALA1990014
Max Phase: Preclinical
Molecular Formula: C6H5N3S4
Molecular Weight: 247.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc2c(=S)[nH]c(=S)[nH]c2s1
Standard InChI: InChI=1S/C6H5N3S4/c1-12-6-7-2-3(10)8-5(11)9-4(2)13-6/h1H3,(H2,8,9,10,11)
Standard InChI Key: YVFHEBZPVMDKEG-UHFFFAOYSA-N
Associated Targets(Human)
Polyadenylate-binding protein 1 2615 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Serine/threonine-protein kinase PLK1 28605 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: 247.40 | Molecular Weight (Monoisotopic): 246.9366 | AlogP: 3.13 | #Rotatable Bonds: 1 |
| Polar Surface Area: 44.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.87 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.60 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):