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ID: ALA3211727
Max Phase: Preclinical
Molecular Formula: C19H17N3O5S
Molecular Weight: 399.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N\N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C19H17N3O5S/c1-27-15-8-2-12(3-9-15)11-20-21-19-22(13-4-6-14(23)7-5-13)18(26)16(28-19)10-17(24)25/h2-9,11,16,23H,10H2,1H3,(H,24,25)/b20-11-,21-19-
Standard InChI Key: TUXQJGHLHDZSOD-XZCOXTQUSA-N
Associated Targets(Human)
Geminin 128009 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 399.43 | Molecular Weight (Monoisotopic): 399.0889 | AlogP: 2.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.79 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.48 | CX Basic pKa: | CX LogP: 2.82 | CX LogD: -0.57 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):