| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2145406
Max Phase: Preclinical
Molecular Formula: C28H26N4O3S
Molecular Weight: 498.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCc3ccccc3)c2=N)cc1C
Standard InChI: InChI=1S/C28H26N4O3S/c1-18-11-12-22(16-20(18)3)36(34,35)24-17-23-27(30-26-19(2)8-7-14-32(26)28(23)33)31(25(24)29)15-13-21-9-5-4-6-10-21/h4-12,14,16-17,29H,13,15H2,1-3H3
Standard InChI Key: XHWPBZMAXDNVLA-UHFFFAOYSA-N
Associated Targets(Human)
Geminin 128009 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 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: 498.61 | Molecular Weight (Monoisotopic): 498.1726 | AlogP: 4.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.81 | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):