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ID: ALA3211808
Max Phase: Preclinical
Molecular Formula: C14H12N4S2
Molecular Weight: 300.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1cccs1
Standard InChI: InChI=1S/C14H12N4S2/c1-4-10-11(5-1)20-14-12(10)13(15-8-16-14)18-17-7-9-3-2-6-19-9/h2-3,6-8H,1,4-5H2,(H,15,16,18)/b17-7+
Standard InChI Key: ZWXWUKSQZWXXFY-REZTVBANSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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X-box-binding protein 1 1001 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Streptokinase A 5805 Activities
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DNA damage-inducible transcript 3 protein 953 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 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: 300.41 | Molecular Weight (Monoisotopic): 300.0503 | AlogP: 3.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.83 | CX Basic pKa: 3.45 | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.59 | Np Likeness Score: -3.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):