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ID: ALA1965433
Max Phase: Preclinical
Molecular Formula: C16H12N2OS
Molecular Weight: 280.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cc(Sc2ccccc2)nc2ccccc12
Standard InChI: InChI=1S/C16H12N2OS/c17-16(19)13-10-15(20-11-6-2-1-3-7-11)18-14-9-5-4-8-12(13)14/h1-10H,(H2,17,19)
Standard InChI Key: VUJPGFYDLGOFGY-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor coactivator 3 240 Activities
Nuclear receptor coactivator 1 241 Activities
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Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 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: 280.35 | Molecular Weight (Monoisotopic): 280.0670 | AlogP: 3.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.63 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.26 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):