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ID: ALA1974053
Max Phase: Preclinical
Molecular Formula: C14H8N2
Molecular Weight: 204.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc2ccncc2c2ccccc12
Standard InChI: InChI=1S/C14H8N2/c15-8-11-7-10-5-6-16-9-14(10)13-4-2-1-3-12(11)13/h1-7,9H
Standard InChI Key: UNHQLJAGYYZXPH-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor coactivator 3 240 Activities
Nuclear receptor coactivator 1 241 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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: 204.23 | Molecular Weight (Monoisotopic): 204.0687 | AlogP: 3.26 | #Rotatable Bonds: 0 |
| Polar Surface Area: 36.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.33 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.53 | Np Likeness Score: -0.87 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):