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ID: ALA3856144
Max Phase: Preclinical
Molecular Formula: C26H42O22S2
Molecular Weight: 770.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(O)C[C@H]1C(O[C@@H]2C(O)[C@H](C[C@@H]3[C@@H]4OC[C@H]3OC[C@@H]4O)O[C@H](CO)[C@@H]2OS(=O)(=O)O)O[C@@H]2CO[C@H]1[C@H]2OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C26H42O22S2/c27-2-12-16(30)18(32)19(33)26(44-12)46-22-15-6-42-21(22)9(7-49(34,35)36)25(45-15)47-24-17(31)11(43-13(3-28)23(24)48-50(37,38)39)1-8-14-5-41-20(8)10(29)4-40-14/h8-33H,1-7H2,(H,34,35,36)(H,37,38,39)/t8-,9+,10-,11-,12+,13+,14+,15+,16-,17?,18-,19+,20-,21+,22-,23-,24+,25?,26?/m0/s1
Standard InChI Key: KMVMWERUQZGGDY-OVKFURDVSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Bloom syndrome protein 4248 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase kappa 8653 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: 770.73 | Molecular Weight (Monoisotopic): 770.1609 | AlogP: -6.34 | #Rotatable Bonds: 12 |
| Polar Surface Area: 333.42 | Molecular Species: ACID | HBA: 20 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -2.08 | CX Basic pKa: | CX LogP: -9.93 | CX LogD: -11.44 |
| Aromatic Rings: 0 | Heavy Atoms: 50 | QED Weighted: 0.08 | Np Likeness Score: 1.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):