ID: ALA2036889
Chembl Id: CHEMBL2036889
PubChem CID: 60165558
Max Phase: Preclinical
Molecular Formula: C15H16IN3S
Molecular Weight: 397.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CC/C(=N\Nc2nc(-c3ccc(I)cc3)cs2)C1
Standard InChI: InChI=1S/C15H16IN3S/c1-10-2-7-13(8-10)18-19-15-17-14(9-20-15)11-3-5-12(16)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H,17,19)/b18-13+
Standard InChI Key: DLDIORZBRCNZFX-QGOAFFKASA-N
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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: 397.29 | Molecular Weight (Monoisotopic): 397.0110 | AlogP: 5.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.32 | CX Basic pKa: 4.81 | CX LogP: 5.75 | CX LogD: 5.74 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -1.84 |
| 1. Secci D, Bizzarri B, Bolasco A, Carradori S, D'Ascenzio M, Rivanera D, Mari E, Polletta L, Zicari A.. (2012) Synthesis, anti-Candida activity, and cytotoxicity of new (4-(4-iodophenyl)thiazol-2-yl)hydrazine derivatives., 53 [PMID:22560629] [10.1016/j.ejmech.2012.04.006] |
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