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ID: ALA3196679
Max Phase: Preclinical
Molecular Formula: C20H21N5O4S
Molecular Weight: 427.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc(OC)c1O
Standard InChI: InChI=1S/C20H21N5O4S/c1-25-12-22-24-20(25)30-11-13-4-6-15(7-5-13)19(27)23-21-10-14-8-16(28-2)18(26)17(9-14)29-3/h4-10,12,26H,11H2,1-3H3,(H,23,27)/b21-10+
Standard InChI Key: LOKRJGKVCJCDAV-UFFVCSGVSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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DNA polymerase beta 23632 Activities
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FAD-linked sulfhydryl oxidase ALR 1466 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 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: 427.49 | Molecular Weight (Monoisotopic): 427.1314 | AlogP: 2.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.86 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.01 | CX Basic pKa: 1.85 | CX LogP: 2.42 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):