ID: ALA4873314
PubChem CID: 164623592
Max Phase: Preclinical
Molecular Formula: C49H61N5O4
Molecular Weight: 784.06
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)CC(=O)N1c1ccc(C(C)C)cc1
Standard InChI: InChI=1S/C49H61N5O4/c1-4-5-6-7-8-9-10-11-12-13-30-50-49(56)48-42-17-14-16-41(34-42)40-22-28-46(29-23-40)58-36-43-35-53(52-51-43)31-15-32-57-45-26-18-38(19-27-45)33-47(55)54(48)44-24-20-39(21-25-44)37(2)3/h14,16-29,34-35,37,48H,4-13,15,30-33,36H2,1-3H3,(H,50,56)
Standard InChI Key: MVLUJMVWWLJCMV-UHFFFAOYSA-N
Molfile:
RDKit 2D
58 63 0 0 0 0 0 0 0 0999 V2000
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11.5584 -1.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9935 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 784.06 | Molecular Weight (Monoisotopic): 783.4724 | AlogP: 10.78 | #Rotatable Bonds: 14 |
| Polar Surface Area: 98.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 10.94 | CX LogD: 10.94 |
| Aromatic Rings: 5 | Heavy Atoms: 58 | QED Weighted: 0.11 | Np Likeness Score: -0.12 |
| 1. Hernández-Vázquez E, Amador-Sánchez YA, Cruz-Mendoza MA, Ramírez-Apán MT, Miranda LD.. (2021) Multicomponent synthesis and anti-proliferative screening of biaryl triazole-containing cyclophanes., 40 [PMID:33722739] [10.1016/j.bmcl.2021.127899] |
Source(1):