| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2334671
Max Phase: Preclinical
Molecular Formula: C25H29NO3
Molecular Weight: 391.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)c1c(CCc2ccc3ccccc3c2)cc(OC)cc1OC
Standard InChI: InChI=1S/C25H29NO3/c1-5-26(6-2)25(27)24-21(16-22(28-3)17-23(24)29-4)14-12-18-11-13-19-9-7-8-10-20(19)15-18/h7-11,13,15-17H,5-6,12,14H2,1-4H3
Standard InChI Key: KQOIGLRFZNZAOQ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Transcription factor SOX-18 84 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: 391.51 | Molecular Weight (Monoisotopic): 391.2147 | AlogP: 5.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.26 |
References
| 1. Mamidyala SK, Ramu S, Huang JX, Robertson AA, Cooper MA.. (2013) Efficient synthesis of anacardic acid analogues and their antibacterial activities., 23 (6): [PMID:23416004] [10.1016/j.bmcl.2013.01.074] |
| 2. (2018) Inhibitors of sox18 protein activity for treating angiogenesis- and/or lymphangiogenesis-related diseases, |
Source
Source(2):