ID: ALA3622603
Chembl Id: CHEMBL3622603
PubChem CID: 859061
Max Phase: Preclinical
Molecular Formula: C8H17N3S
Molecular Weight: 187.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=S)N1CCN(C)CC1
Standard InChI: InChI=1S/C8H17N3S/c1-3-9-8(12)11-6-4-10(2)5-7-11/h3-7H2,1-2H3,(H,9,12)
Standard InChI Key: IKFGASOKNGAZHX-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: 187.31 | Molecular Weight (Monoisotopic): 187.1143 | AlogP: 0.13 | #Rotatable Bonds: 1 |
| Polar Surface Area: 18.51 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.03 | CX LogP: 0.40 | CX LogD: 0.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.59 | Np Likeness Score: -1.78 |
| 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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