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ID: ALA3391754
Max Phase: Preclinical
Molecular Formula: C23H34O6
Molecular Weight: 406.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](O)C[C@@H]12
Standard InChI: InChI=1S/C23H34O6/c1-12(24)28-15-5-7-22(3)14(9-15)10-19(29-13(2)25)20-16(22)6-8-23(4)17(20)11-18(26)21(23)27/h14-20,26H,5-11H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,22+,23+/m1/s1
Standard InChI Key: ITFCAIAAJZIIHL-AECDSPJMSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
T-complex protein 1 subunit beta 5007 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: 406.52 | Molecular Weight (Monoisotopic): 406.2355 | AlogP: 3.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.38 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: 2.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):