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ID: ALA1981661
Max Phase: Preclinical
Molecular Formula: C14H11NOS
Molecular Weight: 241.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c2nc3ccccc3sc-2cc(=O)c1C
Standard InChI: InChI=1S/C14H11NOS/c1-8-9(2)14-13(7-11(8)16)17-12-6-4-3-5-10(12)15-14/h3-7H,1-2H3
Standard InChI Key: HUPHNKJOBUKSOA-UHFFFAOYSA-N
Associated Targets(Human)
SN12C 47755 Activities
NCI-H23 49055 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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SR 39847 Activities
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M19-MEL 15326 Activities
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RPMI-8226 44974 Activities
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KM-20L2 14967 Activities
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A549 127892 Activities
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IGROV-1 47897 Activities
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CCRF-CEM 65223 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
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Properties
| Molecular Weight: 241.31 | Molecular Weight (Monoisotopic): 241.0561 | AlogP: 3.38 | #Rotatable Bonds: 0 |
| Polar Surface Area: 29.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.87 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.56 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):