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SID49673961
ID: ALA1448425
Chembl Id: CHEMBL1448425
Cas Number: 748777-74-4
PubChem CID: 2376086
Max Phase: Preclinical
Molecular Formula: C13H16N2O2S2
Molecular Weight: 296.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
Standard InChI: InChI=1S/C13H16N2O2S2/c1-17-7-6-15-12(16)10-8-4-2-3-5-9(8)19-11(10)14-13(15)18/h2-7H2,1H3,(H,14,18)
Standard InChI Key: VMMGCORBXAPZFZ-UHFFFAOYSA-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: 296.42 | Molecular Weight (Monoisotopic): 296.0653 | AlogP: 2.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.90 | CX Basic pKa: ┄ | CX LogP: 3.99 | CX LogD: 3.44 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -2.30 |
References
| 1. PubChem BioAssay data set, |
