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ID: ALA2418184
Max Phase: Preclinical
Molecular Formula: C13H10N2O2S2
Molecular Weight: 290.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc(SCc2cc(=O)c3ccccc3o2)s1
Standard InChI: InChI=1S/C13H10N2O2S2/c1-8-14-15-13(19-8)18-7-9-6-11(16)10-4-2-3-5-12(10)17-9/h2-6H,7H2,1H3
Standard InChI Key: ARIWEWBKYSIMJB-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: 290.37 | Molecular Weight (Monoisotopic): 290.0184 | AlogP: 3.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.23 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -1.43 |
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):