ID: ALA2036907
Chembl Id: CHEMBL2036907
PubChem CID: 70688161
Max Phase: Preclinical
Molecular Formula: C21H16IN3S
Molecular Weight: 469.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C21H16IN3S/c1-14(17-7-6-15-4-2-3-5-18(15)12-17)24-25-21-23-20(13-26-21)16-8-10-19(22)11-9-16/h2-13H,1H3,(H,23,25)/b24-14+
Standard InChI Key: FISVCZFDWMBBMP-ZVHZXABRSA-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: 469.35 | Molecular Weight (Monoisotopic): 469.0110 | AlogP: 6.40 | #Rotatable Bonds: 4 |
| 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: 11.34 | CX Basic pKa: 4.97 | CX LogP: 6.94 | CX LogD: 6.93 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.21 | Np Likeness Score: -1.81 |
| 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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