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ID: ALA2000022
Max Phase: Preclinical
Molecular Formula: C6H6N4OS
Molecular Weight: 182.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2c(=S)[nH]c(=O)[nH]c12
Standard InChI: InChI=1S/C6H6N4OS/c1-2-3-4(10-9-2)5(12)8-6(11)7-3/h1H3,(H,9,10)(H2,7,8,11,12)
Standard InChI Key: YQBUPWSTBDQFOF-UHFFFAOYSA-N
Associated Targets(Human)
Polyadenylate-binding protein 1 2615 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 182.21 | Molecular Weight (Monoisotopic): 182.0262 | AlogP: 0.62 | #Rotatable Bonds: 0 |
| Polar Surface Area: 77.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.91 | CX Basic pKa: | CX LogP: 0.64 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.52 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):