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ID: ALA2418168
Max Phase: Preclinical
Molecular Formula: C12H8ClN3O2S2
Molecular Weight: 325.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nnc(SCc2cc(=O)c3cc(Cl)ccc3o2)s1
Standard InChI: InChI=1S/C12H8ClN3O2S2/c13-6-1-2-10-8(3-6)9(17)4-7(18-10)5-19-12-16-15-11(14)20-12/h1-4H,5H2,(H2,14,15)
Standard InChI Key: POTZDWDTKCDCMV-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
HEp-2 3859 Activities
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SW480 6023 Activities
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HeLa 62764 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: 325.80 | Molecular Weight (Monoisotopic): 324.9746 | AlogP: 3.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.09 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -1.62 |
References
| 1. Huang W, Chen Q, Yang WC, Yang GF.. (2013) Efficient synthesis and antiproliferative activity of novel thioether-substituted flavonoids., 66 [PMID:23792763] [10.1016/j.ejmech.2013.05.037] |
Source
Source(1):