ID: ALA2334360
Chembl Id: CHEMBL2334360
Max Phase: Preclinical
Molecular Formula: C11H20N2S3
Molecular Weight: 175.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CC.S=C(S)Nc1cccs1
Standard InChI: InChI=1S/C6H15N.C5H5NS3/c1-4-7(5-2)6-3;7-5(8)6-4-2-1-3-9-4/h4-6H2,1-3H3;1-3H,(H2,6,7,8)
Standard InChI Key: HZCBXHIVZCSMSF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 175.30 | Molecular Weight (Monoisotopic): 174.9584 | AlogP: 2.37 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.03 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.30 | CX Basic pKa: ┄ | CX LogP: 3.03 | CX LogD: 1.37 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.50 | Np Likeness Score: -2.30 |
| 1. Syrjänen L, Tolvanen ME, Hilvo M, Vullo D, Carta F, Supuran CT, Parkkila S.. (2013) Characterization, bioinformatic analysis and dithiocarbamate inhibition studies of two new α-carbonic anhydrases, CAH1 and CAH2, from the fruit fly Drosophila melanogaster., 21 (6): [PMID:22989910] [10.1016/j.bmc.2012.08.046] |
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