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ID: ALA3212806
Max Phase: Preclinical
Molecular Formula: C13H13N3O2
Molecular Weight: 243.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)N/N=C/c2ccncc2)c(C)o1
Standard InChI: InChI=1S/C13H13N3O2/c1-9-7-12(10(2)18-9)13(17)16-15-8-11-3-5-14-6-4-11/h3-8H,1-2H3,(H,16,17)/b15-8+
Standard InChI Key: QAADXJJYJXLDIY-OVCLIPMQSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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
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Properties
| Molecular Weight: 243.27 | Molecular Weight (Monoisotopic): 243.1008 | AlogP: 2.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.51 | CX Basic pKa: 4.26 | CX LogP: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -2.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):