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ID: ALA2004221
Max Phase: Preclinical
Molecular Formula: C8H7NOS
Molecular Weight: 165.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(=O)[nH]sc2c1
Standard InChI: InChI=1S/C8H7NOS/c1-5-2-3-6-7(4-5)11-9-8(6)10/h2-4H,1H3,(H,9,10)
Standard InChI Key: MKOBQYYGSDGUMU-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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IGROV-1 47897 Activities
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786-0 47912 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: 165.22 | Molecular Weight (Monoisotopic): 165.0248 | AlogP: 1.90 | #Rotatable Bonds: 0 |
| Polar Surface Area: 32.86 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 11 | QED Weighted: 0.64 | Np Likeness Score: -0.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):