ID: ALA2036899
Chembl Id: CHEMBL2036899
PubChem CID: 70696478
Max Phase: Preclinical
Molecular Formula: C16H13IN4S
Molecular Weight: 420.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1ccccn1
Standard InChI: InChI=1S/C16H13IN4S/c1-11(14-4-2-3-9-18-14)20-21-16-19-15(10-22-16)12-5-7-13(17)8-6-12/h2-10H,1H3,(H,19,21)/b20-11+
Standard InChI Key: BAKAQBPQOFFPNR-RGVLZGJSSA-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: 420.28 | Molecular Weight (Monoisotopic): 419.9906 | AlogP: 4.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.57 | CX Basic pKa: 2.92 | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.38 | Np Likeness Score: -2.27 |
| 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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