ID: ALA3622599
Chembl Id: CHEMBL3622599
PubChem CID: 112689217
Max Phase: Preclinical
Molecular Formula: C9H19N3S
Molecular Weight: 201.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=S)N1CCC(N(C)C)C1
Standard InChI: InChI=1S/C9H19N3S/c1-4-10-9(13)12-6-5-8(7-12)11(2)3/h8H,4-7H2,1-3H3,(H,10,13)
Standard InChI Key: OGAIUARROOVRDW-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: 201.34 | Molecular Weight (Monoisotopic): 201.1300 | AlogP: 0.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 18.51 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.81 | CX LogP: 0.52 | CX LogD: -0.91 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.66 | Np Likeness Score: -1.98 |
| 1. de la Fuente Revenga M, Balle T, Jensen AA, Frølund B.. (2015) Conformationally restrained carbamoylcholine homologues. Synthesis, pharmacology at neuronal nicotinic acetylcholine receptors and biostructural considerations., 102 [PMID:26298493] [10.1016/j.ejmech.2015.07.029] |
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