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SID22404591
ID: ALA3199463
Chembl Id: CHEMBL3199463
PubChem CID: 6904058
Max Phase: Preclinical
Molecular Formula: C12H17N3O3S
Molecular Weight: 283.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)N/N=C/c1ccc(N2CCOCC2)s1
Standard InChI: InChI=1S/C12H17N3O3S/c1-2-18-12(16)14-13-9-10-3-4-11(19-10)15-5-7-17-8-6-15/h3-4,9H,2,5-8H2,1H3,(H,14,16)/b13-9+
Standard InChI Key: BZLZBEQYXYUOKA-UKTHLTGXSA-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: 283.35 | Molecular Weight (Monoisotopic): 283.0991 | AlogP: 1.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.63 | CX Basic pKa: 1.93 | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -2.23 |
References
| 1. PubChem BioAssay data set, |
