ID: ALA2036906
Chembl Id: CHEMBL2036906
PubChem CID: 70694413
Max Phase: Preclinical
Molecular Formula: C20H14IN3S
Molecular Weight: 455.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Ic1ccc(-c2csc(N/N=C/c3cccc4ccccc34)n2)cc1
Standard InChI: InChI=1S/C20H14IN3S/c21-17-10-8-15(9-11-17)19-13-25-20(23-19)24-22-12-16-6-3-5-14-4-1-2-7-18(14)16/h1-13H,(H,23,24)/b22-12+
Standard InChI Key: GTBAMOSEZMEPPG-WSDLNYQXSA-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 |
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| Molecular Weight: 455.32 | Molecular Weight (Monoisotopic): 454.9953 | AlogP: 6.01 | #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: 11.58 | CX Basic pKa: 5.09 | CX LogP: 7.10 | CX LogD: 7.08 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.23 | Np Likeness Score: -2.04 |
| 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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