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ID: ALA1562566
Max Phase: Preclinical
Molecular Formula: C25H36O6
Molecular Weight: 432.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CCC3CC4(CC(=O)C3(C)C12)OCCO4
Standard InChI: InChI=1S/C25H36O6/c1-14(26)18-7-8-19-17-6-5-16-11-25(29-9-10-30-25)13-21(28)24(16,4)22(17)20(31-15(2)27)12-23(18,19)3/h16-20,22H,5-13H2,1-4H3
Standard InChI Key: RUQBPCMPFRJFIH-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Importin subunit beta-1/Snurportin-1 25097 Activities
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Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
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Molecule Features
| Natural Product: Yes | 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: 432.56 | Molecular Weight (Monoisotopic): 432.2512 | AlogP: 3.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: 1.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):