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ID: ALA1710673
Max Phase: Preclinical
Molecular Formula: C29H24O4
Molecular Weight: 436.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)c3c2)cc1
Standard InChI: InChI=1S/C29H24O4/c1-30-23-11-4-19(5-12-23)22-10-17-27-26(18-22)28(20-6-13-24(31-2)14-7-20)29(33-27)21-8-15-25(32-3)16-9-21/h4-18H,1-3H3
Standard InChI Key: HDFYNXWNTLOBEF-UHFFFAOYSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
CAAX prenyl protease 2 349 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 436.51 | Molecular Weight (Monoisotopic): 436.1675 | AlogP: 7.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.52 | CX LogD: 6.52 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: 0.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):