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ID: ALA2004451
Max Phase: Preclinical
Molecular Formula: C15H13N3O2S
Molecular Weight: 299.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccn2c(=O)c(NC(=O)c3cccs3)c(C)nc2c1
Standard InChI: InChI=1S/C15H13N3O2S/c1-9-5-6-18-12(8-9)16-10(2)13(15(18)20)17-14(19)11-4-3-7-21-11/h3-8H,1-2H3,(H,17,19)
Standard InChI Key: PYHOPZWBOMTVKG-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 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: 299.36 | Molecular Weight (Monoisotopic): 299.0728 | AlogP: 2.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.09 | CX Basic pKa: 1.24 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -2.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):