ID: ALA1725906
Chembl Id: CHEMBL1725906
PubChem CID: 44968082
Max Phase: Preclinical
Molecular Formula: C16H14N2O3S
Molecular Weight: 314.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C16H14N2O3S/c1-21-12-8-6-11(7-9-12)17-15(19)10-18-16(20)13-4-2-3-5-14(13)22-18/h2-9H,10H2,1H3,(H,17,19)
Standard InChI Key: XNGICTQUMWBJBN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 314.37 | Molecular Weight (Monoisotopic): 314.0725 | AlogP: 2.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.06 | CX Basic pKa: ┄ | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -1.48 |
| 1. PubChem BioAssay data set, |
Source(1):
