ID: ALA116982
Chembl Id: CHEMBL116982
PubChem CID: 44343433
Max Phase: Preclinical
Molecular Formula: C12H26N4O2S
Molecular Weight: 290.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCCC(N)C(=O)NC[C@H](CS)CCC(N)=O
Standard InChI: InChI=1S/C12H26N4O2S/c13-6-2-1-3-10(14)12(18)16-7-9(8-19)4-5-11(15)17/h9-10,19H,1-8,13-14H2,(H2,15,17)(H,16,18)/t9-,10?/m1/s1
Standard InChI Key: MJQHSIZBNDGPBN-YHMJZVADSA-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: 290.43 | Molecular Weight (Monoisotopic): 290.1776 | AlogP: -0.63 | #Rotatable Bonds: 11 |
| Polar Surface Area: 124.23 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.89 | CX Basic pKa: 10.49 | CX LogP: -1.74 | CX LogD: -4.87 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.26 | Np Likeness Score: 0.47 |
| 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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