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ID: ALA2418162
Max Phase: Preclinical
Molecular Formula: C13H11N3O2S2
Molecular Weight: 305.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2oc(CSc3nnc(N)s3)cc(=O)c2c1
Standard InChI: InChI=1S/C13H11N3O2S2/c1-7-2-3-11-9(4-7)10(17)5-8(18-11)6-19-13-16-15-12(14)20-13/h2-5H,6H2,1H3,(H2,14,15)
Standard InChI Key: DJDYIOVHRBEAJY-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: 305.38 | Molecular Weight (Monoisotopic): 305.0293 | AlogP: 2.83 | #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: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -1.45 |
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):