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SID124360591
ID: ALA2006198
Chembl Id: CHEMBL2006198
Cas Number: 1088154-21-5
PubChem CID: 25553043
Max Phase: Preclinical
Molecular Formula: C15H12N2OS2
Molecular Weight: 300.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nc1nc2c(s1)CCC2)c1cc2ccccc2s1
Standard InChI: InChI=1S/C15H12N2OS2/c18-14(13-8-9-4-1-2-6-11(9)19-13)17-15-16-10-5-3-7-12(10)20-15/h1-2,4,6,8H,3,5,7H2,(H,16,17,18)
Standard InChI Key: JKMZIFLIUNKSLZ-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: 300.41 | Molecular Weight (Monoisotopic): 300.0391 | AlogP: 4.10 | #Rotatable Bonds: 2 |
Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.38 | CX Basic pKa: 0.15 | CX LogP: 4.43 | CX LogD: 4.43 |
Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -2.63 |
References
1. PubChem BioAssay data set, |
2. Ranganathan A, Stoddart LA, Hill SJ, Carlsson J.. (2015) Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models., 58 (24): [PMID:26592528] [10.1021/acs.jmedchem.5b01120] |