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ID: ALA2334358
Max Phase: Preclinical
Molecular Formula: C13H13N2NaS2
Molecular Weight: 262.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C2CCN(C(=S)[S-])CC2)cc1.[Na+]
Standard InChI: InChI=1S/C13H14N2S2.Na/c14-9-10-1-3-11(4-2-10)12-5-7-15(8-6-12)13(16)17;/h1-4,12H,5-8H2,(H,16,17);/q;+1/p-1
Standard InChI Key: QBXNASWZYJZPOT-UHFFFAOYSA-M
Associated Targets(non-human)
Carbonic anhydrase 2, isoform A 28 Activities
Carbonic anhydrase 1 28 Activities
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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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Properties
| Molecular Weight: 262.40 | Molecular Weight (Monoisotopic): 262.0598 | AlogP: 2.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 27.03 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.00 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 2.28 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -1.23 |
References
| 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] |
Source
Source(1):