ID: ALA2334361
Chembl Id: CHEMBL2334361
PubChem CID: 118705655
Max Phase: Preclinical
Molecular Formula: C13H22N6S2
Molecular Weight: 326.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCn1ccnc1.S=C(S)NCCCn1ccnc1
Standard InChI: InChI=1S/C7H11N3S2.C6H11N3/c11-7(12)9-2-1-4-10-5-3-8-6-10;7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4H2,(H2,9,11,12);3,5-6H,1-2,4,7H2
Standard InChI Key: RRZFGRRUEJHHRW-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 |
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| Molecular Weight: 326.50 | Molecular Weight (Monoisotopic): 326.1347 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 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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