| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1550296
Max Phase: Preclinical
Molecular Formula: C18H16N4O3S
Molecular Weight: 368.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc3sc(-c4c(OC)cccc4OC)nn23)cc1
Standard InChI: InChI=1S/C18H16N4O3S/c1-23-12-9-7-11(8-10-12)16-19-20-18-22(16)21-17(26-18)15-13(24-2)5-4-6-14(15)25-3/h4-10H,1-3H3
Standard InChI Key: AOZPTRMIXJKKHF-UHFFFAOYSA-N
Associated Targets(Human)
Hypoxia-inducible factor 1 alpha 6027 Activities
Associated Targets(non-human)
Bcl-2-related protein A1 724 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: 368.42 | Molecular Weight (Monoisotopic): 368.0943 | AlogP: 3.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.77 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):