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ID: ALA3199002
Max Phase: Preclinical
Molecular Formula: C12H13N5O3
Molecular Weight: 275.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/Nc2nc(O)nnc2C)ccc1O
Standard InChI: InChI=1S/C12H13N5O3/c1-7-11(14-12(19)17-15-7)16-13-6-8-3-4-9(18)10(5-8)20-2/h3-6,18H,1-2H3,(H2,14,16,17,19)/b13-6+
Standard InChI Key: WKALHYDZUQQREG-AWNIVKPZSA-N
Associated Targets(Human)
FAD-linked sulfhydryl oxidase ALR 1466 Activities
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Zinc finger protein mex-5 1676 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Large T antigen 1457 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 275.27 | Molecular Weight (Monoisotopic): 275.1018 | AlogP: 1.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: 3.77 | CX LogP: 1.54 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: -0.83 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):