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ID: ALA2136460
Max Phase: Preclinical
Molecular Formula: C20H26O2
Molecular Weight: 298.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C
Standard InChI: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16?,17?,18?,19-,20-/m0/s1
Standard InChI Key: VIKNJXKGJWUCNN-FOEMKWDFSA-N
Associated Targets(Human)
Transcriptional regulator ERG 5589 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 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: 298.43 | Molecular Weight (Monoisotopic): 298.1933 | AlogP: 3.49 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: 1.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):