ID: ALA2036896
Chembl Id: CHEMBL2036896
PubChem CID: 70690191
Max Phase: Preclinical
Molecular Formula: C15H12IN3OS
Molecular Weight: 409.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1ccco1
Standard InChI: InChI=1S/C15H12IN3OS/c1-10(14-3-2-8-20-14)18-19-15-17-13(9-21-15)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,17,19)/b18-10+
Standard InChI Key: NAXQKHJFJPNCSE-VCHYOVAHSA-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: 409.25 | Molecular Weight (Monoisotopic): 408.9746 | AlogP: 4.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.90 | CX Basic pKa: 2.59 | CX LogP: 5.01 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: -2.30 |
| 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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