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ID: ALA3213104
Max Phase: Preclinical
Molecular Formula: C19H16N2O5
Molecular Weight: 352.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNc1c(NC(=O)c2ccc3c(c2)OCO3)c(=O)oc2ccccc12
Standard InChI: InChI=1S/C19H16N2O5/c1-2-20-16-12-5-3-4-6-13(12)26-19(23)17(16)21-18(22)11-7-8-14-15(9-11)25-10-24-14/h3-9,20H,2,10H2,1H3,(H,21,22)
Standard InChI Key: GAYZKEADLPOZCU-UHFFFAOYSA-N
Associated Targets(Human)
Histone acetyltransferase GCN5 14285 Activities
Glutaminase kidney isoform, mitochondrial 16997 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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: 352.35 | Molecular Weight (Monoisotopic): 352.1059 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.66 | CX Basic pKa: | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):