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ID: ALA1983940
Max Phase: Preclinical
Molecular Formula: C11H8N2O
Molecular Weight: 184.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(-c2ccoc2)n2ccnc2c1
Standard InChI: InChI=1S/C11H8N2O/c1-2-10(9-4-7-14-8-9)13-6-5-12-11(13)3-1/h1-8H
Standard InChI Key: JMDIZJLSVKIODL-UHFFFAOYSA-N
Associated Targets(Human)
Polyadenylate-binding protein 1 2615 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 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: 184.20 | Molecular Weight (Monoisotopic): 184.0637 | AlogP: 2.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.44 | 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: 6.23 | CX LogP: 1.47 | CX LogD: 1.44 |
| Aromatic Rings: 3 | Heavy Atoms: 14 | QED Weighted: 0.58 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):