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ID: ALA1902933
Max Phase: Preclinical
Molecular Formula: C12H11NO2S2
Molecular Weight: 265.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(C)=C2SC(=S)NC2=O)c1
Standard InChI: InChI=1S/C12H11NO2S2/c1-7(10-11(14)13-12(16)17-10)8-4-3-5-9(6-8)15-2/h3-6H,1-2H3,(H,13,14,16)
Standard InChI Key: OMWPBMOIAWYRIM-UHFFFAOYSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
HSP40, subfamily A, putative 505 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: 265.36 | Molecular Weight (Monoisotopic): 265.0231 | AlogP: 2.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.92 | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.66 | Np Likeness Score: -0.90 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):