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ID: ALA4785314
Max Phase: Preclinical
Molecular Formula: C16H20O3
Molecular Weight: 260.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(C)C)c(OC[C@H]2CC=CC(=O)O2)c1
Standard InChI: InChI=1S/C16H20O3/c1-11(2)14-8-7-12(3)9-15(14)18-10-13-5-4-6-16(17)19-13/h4,6-9,11,13H,5,10H2,1-3H3/t13-/m1/s1
Standard InChI Key: CHFFVRWPHNFFIX-CYBMUJFWSA-N
Associated Targets(Human)
MGC-803 6426 Activities
HGC-27 1452 Activities
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Cellular tumor antigen p53 48468 Activities
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GES1 603 Activities
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Exportin-1 375 Activities
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Molecule Features
| 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 |
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: 260.33 | Molecular Weight (Monoisotopic): 260.1412 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: 0.85 |
References
| 1. Xu HW,Jia S,Liu M,Li X,Meng X,Wu X,Yu L,Wang M,Jin CY. (2020) A low toxic CRM1 degrader: Synthesis and anti-proliferation on MGC803 and HGC27., 206 [PMID:32810752] [10.1016/j.ejmech.2020.112708] |
Source
Source(1):