ID: ALA106028
Chembl Id: CHEMBL106028
PubChem CID: 13823129
Max Phase: Preclinical
Molecular Formula: C10H15N3S
Molecular Weight: 209.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCC=C(c2csc(N)n2)C1
Standard InChI: InChI=1S/C10H15N3S/c1-2-13-5-3-4-8(6-13)9-7-14-10(11)12-9/h4,7H,2-3,5-6H2,1H3,(H2,11,12)
Standard InChI Key: CSGZCYPSSIETMO-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 209.32 | Molecular Weight (Monoisotopic): 209.0987 | AlogP: 1.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.83 | CX LogP: 1.61 | CX LogD: 1.04 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.81 | Np Likeness Score: -0.84 |
| 1. Jaen JC, Wise LD, Caprathe BW, Tecle H, Bergmeier S, Humblet CC, Heffner TG, Meltzer LT, Pugsley TA.. (1990) 4-(1,2,5,6-Tetrahydro-1-alkyl-3-pyridinyl)-2-thiazolamines: a novel class of compounds with central dopamine agonist properties., 33 (1): [PMID:1967314] [10.1021/jm00163a051] |
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