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SID17403667
ID: ALA1425271
Chembl Id: CHEMBL1425271
Cas Number: 61998-04-7
PubChem CID: 3137828
Max Phase: Preclinical
Molecular Formula: C13H17NOS2
Molecular Weight: 267.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCN(CC)C(=S)SCC(=O)c1ccccc1
Standard InChI: InChI=1S/C13H17NOS2/c1-3-14(4-2)13(16)17-10-12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
Standard InChI Key: XIBBFKWJHMAUNO-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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 267.42 | Molecular Weight (Monoisotopic): 267.0752 | AlogP: 3.23 | #Rotatable Bonds: 5 |
Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 12.00 | CX Basic pKa: ┄ | CX LogP: 3.32 | CX LogD: 3.32 |
Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: -1.40 |
References
1. PubChem BioAssay data set, |