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ID: ALA1388851
Max Phase: Preclinical
Molecular Formula: C10H11N3S2
Molecular Weight: 237.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)Cn1c(S)nnc1-c1cccs1
Standard InChI: InChI=1S/C10H11N3S2/c1-7(2)6-13-9(11-12-10(13)14)8-4-3-5-15-8/h3-5H,1,6H2,2H3,(H,12,14)
Standard InChI Key: XPMCJTVMOPHXLA-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Probable DNA dC->dU-editing enzyme APOBEC-3A 890 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 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)
Pyruvate kinase 6726 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase 217 Activities
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Beta-lactamase 551 Activities
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Beta Lactamase 819 Activities
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Putative uncharacterized protein 6616 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: 237.35 | Molecular Weight (Monoisotopic): 237.0394 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: 1.14 | CX LogP: 2.67 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.66 | Np Likeness Score: -2.81 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):