Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4103594
Max Phase: Preclinical
Molecular Formula: C27H26N2O7
Molecular Weight: 490.51
Molecule Type: Small molecule
Associated Items:
ID: ALA4103594
Max Phase: Preclinical
Molecular Formula: C27H26N2O7
Molecular Weight: 490.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1(CC)C=Cc2cc(OCc3ccc([N+](=O)[O-])cc3)c(OCc3ccc([N+](=O)[O-])cc3)cc2O1
Standard InChI: InChI=1S/C27H26N2O7/c1-3-27(4-2)14-13-21-15-25(34-17-19-5-9-22(10-6-19)28(30)31)26(16-24(21)36-27)35-18-20-7-11-23(12-8-20)29(32)33/h5-16H,3-4,17-18H2,1-2H3
Standard InChI Key: JGLKZSDPLBGKQN-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: Small molecule | 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: 490.51 | Molecular Weight (Monoisotopic): 490.1740 | AlogP: 6.63 | #Rotatable Bonds: 10 |
Polar Surface Area: 113.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.93 | CX LogD: 6.93 |
Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: 0.24 |
1. Zhang L, Dewan V, Yin H.. (2017) Discovery of Small Molecules as Multi-Toll-like Receptor Agonists with Proinflammatory and Anticancer Activities., 60 (12): [PMID:28537730] [10.1021/acs.jmedchem.7b00419] |
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