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ID: ALA2144855
Max Phase: Preclinical
Molecular Formula: C14H11N3
Molecular Weight: 221.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=C/c1ccc2nncn2c1)\c1ccccc1
Standard InChI: InChI=1S/C14H11N3/c1-2-4-12(5-3-1)6-7-13-8-9-14-16-15-11-17(14)10-13/h1-11H/b7-6+
Standard InChI Key: CIJNYVJFHDTRLO-VOTSOKGWSA-N
Associated Targets(Human)
Glutaminase kidney isoform, mitochondrial 16997 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Fructose-bisphosphate aldolase 188 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: 221.26 | Molecular Weight (Monoisotopic): 221.0953 | AlogP: 2.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.22 | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: -1.26 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):