ID: ALA2036893
Chembl Id: CHEMBL2036893
PubChem CID: 60165695
Max Phase: Preclinical
Molecular Formula: C16H18IN3S
Molecular Weight: 411.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CCC(=NNc2nc(-c3ccc(I)cc3)cs2)CC1
Standard InChI: InChI=1S/C16H18IN3S/c1-11-2-8-14(9-3-11)19-20-16-18-15(10-21-16)12-4-6-13(17)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,20)/b19-14-
Standard InChI Key: OEHOBIWEFCXIOL-RGEXLXHISA-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: 411.31 | Molecular Weight (Monoisotopic): 411.0266 | AlogP: 5.39 | #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: 11.34 | CX Basic pKa: 4.88 | CX LogP: 6.20 | CX LogD: 6.18 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -1.86 |
| 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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