ID: ALA1160949
Chembl Id: CHEMBL1160949
PubChem CID: 12531093
Max Phase: Preclinical
Molecular Formula: C6H16N2S
Molecular Weight: 148.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCC[C@H](N)CS
Standard InChI: InChI=1S/C6H16N2S/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2/t6-/m0/s1
Standard InChI Key: ONDNDTMAYANFKN-LURJTMIESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 148.27 | Molecular Weight (Monoisotopic): 148.1034 | AlogP: 0.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.04 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.44 | CX Basic pKa: 10.73 | CX LogP: -0.34 | CX LogD: -4.50 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.39 | Np Likeness Score: 1.03 |
| 1. Martin L, Cornille F, Coric P, Roques BP, Fournié-Zaluski MC.. (1998) Beta-amino-thiols inhibit the zinc metallopeptidase activity of tetanus toxin light chain., 41 (18): [PMID:9719598] [10.1021/jm981015z] |
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