| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA36878
Max Phase: Preclinical
Molecular Formula: C26H28O2
Molecular Weight: 372.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2ccc3c(c2)C(C)(C)CCC3(C)C)ccc2cc(C(=O)O)ccc12
Standard InChI: InChI=1S/C26H28O2/c1-16-20-10-7-19(24(27)28)14-17(20)6-9-21(16)18-8-11-22-23(15-18)26(4,5)13-12-25(22,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,27,28)
Standard InChI Key: OEDPNFGTEWYFTG-UHFFFAOYSA-N
Associated Targets(non-human)
Oryctolagus cuniculus (11301 Activities)
F9 (77 Activities)
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Odc1 Ornithine decarboxylase (167 Activities)
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CRABP1 Cellular retinoic acid-binding protein I (41 Activities)
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Trachea (5 Activities)
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Mus musculus (284745 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: 372.51 | Molecular Weight (Monoisotopic): 372.2089 | AlogP: 6.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.99 | CX Basic pKa: | CX LogP: 7.41 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: 0.42 |
References
| 1. Dawson MI, Hobbs PD, Derdzinski KA, Chao WR, Frenking G, Loew GH, Jetten AM, Napoli JL, Williams JB, Sani BP.. (1989) Effect of structural modifications in the C7-C11 region of the retinoid skeleton on biological activity in a series of aromatic retinoids., 32 (7): [PMID:2738885] [10.1021/jm00127a018] |
| 2. Dawson MI, Xia Z, Liu G, Ye M, Fontana JA, Farhana L, Patel BB, Arumugarajah S, Bhuiyan M, Zhang XK, Han YH, Stallcup WB, Fukushi J, Mustelin T, Tautz L, Su Y, Harris DL, Waleh N, Hobbs PD, Jong L, Chao WR, Schiff LJ, Sani BP.. (2007) An adamantyl-substituted retinoid-derived molecule that inhibits cancer cell growth and angiogenesis by inducing apoptosis and binds to small heterodimer partner nuclear receptor: effects of modifying its carboxylate group on apoptosis, proliferation, and protein-tyrosine phosphatase activity., 50 (11): [PMID:17489579] [10.1021/jm0613323] |
Source
Source(1):