ID: ALA3699084
Chembl Id: CHEMBL3699084
PubChem CID: 71506987
Max Phase: Preclinical
Molecular Formula: C11H18N4O5S
Molecular Weight: 318.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@H]1CS(=O)(=O)[C@H]2[C@@H]1[C@H](NC(=N)N)C[C@@H]2C(=O)O
Standard InChI: InChI=1S/C11H18N4O5S/c1-4(16)14-7-3-21(19,20)9-5(10(17)18)2-6(8(7)9)15-11(12)13/h5-9H,2-3H2,1H3,(H,14,16)(H,17,18)(H4,12,13,15)/t5-,6+,7-,8+,9+/m0/s1
Standard InChI Key: HJCMUMQOQGPJPG-KVEIKIFDSA-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: 318.36 | Molecular Weight (Monoisotopic): 318.0998 | AlogP: -2.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 162.44 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.39 | CX Basic pKa: 12.36 | CX LogP: -4.75 | CX LogD: -4.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.29 | Np Likeness Score: 0.22 |
| 1. (2014) Synthesis of bicyclic compounds and method for their use as therapeutic agents, |
Source(1):
