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ID: ALA3194057
Max Phase: Preclinical
Molecular Formula: C14H16N6O3
Molecular Weight: 316.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(/C=N/NC(=O)CNc1nnc(O)nc1O)c1ccccc1
Standard InChI: InChI=1S/C14H16N6O3/c1-9(10-5-3-2-4-6-10)7-16-18-11(21)8-15-12-13(22)17-14(23)20-19-12/h2-7,9H,8H2,1H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7+
Standard InChI Key: OBJBBUMAIIQXIZ-FRKPEAEDSA-N
Associated Targets(Human)
Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
HepG2 196354 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 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: 316.32 | Molecular Weight (Monoisotopic): 316.1284 | AlogP: 0.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.62 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.12 | CX Basic pKa: 2.52 | CX LogP: 0.92 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):