ID: ALA2036904
Chembl Id: CHEMBL2036904
PubChem CID: 136276905
Max Phase: Preclinical
Molecular Formula: C18H13IN4S
Molecular Weight: 444.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Ic1ccc(-c2csc(N/N=C/c3c[nH]c4ccccc34)n2)cc1
Standard InChI: InChI=1S/C18H13IN4S/c19-14-7-5-12(6-8-14)17-11-24-18(22-17)23-21-10-13-9-20-16-4-2-1-3-15(13)16/h1-11,20H,(H,22,23)/b21-10+
Standard InChI Key: NVTPKHDRMAZELY-UFFVCSGVSA-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: 444.30 | Molecular Weight (Monoisotopic): 443.9906 | AlogP: 5.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.07 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.25 | CX Basic pKa: 4.79 | CX LogP: 6.20 | CX LogD: 6.19 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.25 | Np Likeness Score: -1.92 |
| 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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