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ID: ALA3190280
Max Phase: Preclinical
Molecular Formula: C12H19N3S
Molecular Weight: 237.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=S)N/N=C/C1=CCC2CC1C2(C)C
Standard InChI: InChI=1S/C12H19N3S/c1-12(2)9-5-4-8(10(12)6-9)7-14-15-11(16)13-3/h4,7,9-10H,5-6H2,1-3H3,(H2,13,15,16)/b14-7+
Standard InChI Key: HWMYIJGLRPXOQU-VGOFMYFVSA-N
Associated Targets(Human)
Arachidonate 12-lipoxygenase 3262 Activities
Beta-2 adrenergic receptor 11824 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Calpain 2 1172 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 237.37 | Molecular Weight (Monoisotopic): 237.1300 | AlogP: 2.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.42 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 3.29 | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.44 | Np Likeness Score: 0.07 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):