ID: ALA117152
Chembl Id: CHEMBL117152
PubChem CID: 44343508
Max Phase: Preclinical
Molecular Formula: C11H21N3O4S
Molecular Weight: 291.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CC[C@@H](CS)CNC(=O)C(N)CCC(=O)O
Standard InChI: InChI=1S/C11H21N3O4S/c12-8(2-4-10(16)17)11(18)14-5-7(6-19)1-3-9(13)15/h7-8,19H,1-6,12H2,(H2,13,15)(H,14,18)(H,16,17)/t7-,8?/m1/s1
Standard InChI Key: OSCJFPICVJQQAA-GVHYBUMESA-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: 291.37 | Molecular Weight (Monoisotopic): 291.1253 | AlogP: -0.89 | #Rotatable Bonds: 10 |
| Polar Surface Area: 135.51 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.40 | CX Basic pKa: 8.44 | CX LogP: -3.92 | CX LogD: -3.95 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.33 | 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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