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SID50086869
ID: ALA1606221
Chembl Id: CHEMBL1606221
PubChem CID: 24856321
Max Phase: Preclinical
Molecular Formula: C13H16N2O5S
Molecular Weight: 312.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)N1C(=O)[C@](c2ccsc2)(C(C)C)N1C(=O)OC
Standard InChI: InChI=1S/C13H16N2O5S/c1-8(2)13(9-5-6-21-7-9)10(16)14(11(17)19-3)15(13)12(18)20-4/h5-8H,1-4H3/t13-/m1/s1
Standard InChI Key: JVWBEDOJCYZLKX-CYBMUJFWSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 312.35 | Molecular Weight (Monoisotopic): 312.0780 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.15 | Molecular Species: ┄ | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -0.51 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
