Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4452131
Max Phase: Preclinical
Molecular Formula: C24H20N2O3
Molecular Weight: 384.44
Molecule Type: Unknown
Associated Items:
ID: ALA4452131
Max Phase: Preclinical
Molecular Formula: C24H20N2O3
Molecular Weight: 384.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(OCc2ccccc2)cc1
Standard InChI: InChI=1S/C24H20N2O3/c1-17-22(23(26-29-17)19-10-6-3-7-11-19)24(27)25-20-12-14-21(15-13-20)28-16-18-8-4-2-5-9-18/h2-15H,16H2,1H3,(H,25,27)
Standard InChI Key: CHIGZQCNPQYRFX-UHFFFAOYSA-N
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: Unknown | 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: 384.44 | Molecular Weight (Monoisotopic): 384.1474 | AlogP: 5.48 | #Rotatable Bonds: 6 |
Polar Surface Area: 64.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.61 | CX Basic pKa: | CX LogP: 5.23 | CX LogD: 5.23 |
Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.37 |
1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J.. (2019) Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators., 62 (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086] |
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