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ID: ALA2070446
Max Phase: Preclinical
Molecular Formula: C13H14N4S
Molecular Weight: 258.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=S)N/N=C/c1ccc2ccccc2n1
Standard InChI: InChI=1S/C13H14N4S/c1-2-14-13(18)17-15-9-11-8-7-10-5-3-4-6-12(10)16-11/h3-9H,2H2,1H3,(H2,14,17,18)/b15-9+
Standard InChI Key: ZCQVNQRJUIBZRD-OQLLNIDSSA-N
Associated Targets(Human)
HCT-116 91556 Activities
SK-N-MC 815 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 258.35 | Molecular Weight (Monoisotopic): 258.0939 | AlogP: 2.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 2.42 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.50 | Np Likeness Score: -1.94 |
References
| 1. Serda M, Kalinowski DS, Mrozek-Wilczkiewicz A, Musiol R, Szurko A, Ratuszna A, Pantarat N, Kovacevic Z, Merlot AM, Richardson DR, Polanski J.. (2012) Synthesis and characterization of quinoline-based thiosemicarbazones and correlation of cellular iron-binding efficacy to anti-tumor efficacy., 22 (17): [PMID:22858101] [10.1016/j.bmcl.2012.07.030] |
Source
Source(1):