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ID: ALA1539589
Max Phase: Preclinical
Molecular Formula: C21H27NO3
Molecular Weight: 341.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)NCCc1ccccc1
Standard InChI: InChI=1S/C21H27NO3/c23-19(22-7-6-15-4-2-1-3-5-15)14-25-20(24)21-11-16-8-17(12-21)10-18(9-16)13-21/h1-5,16-18H,6-14H2,(H,22,23)/t16-,17+,18-,21?
Standard InChI Key: XOOXNWGRMZVHBF-IVRKQUHDSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 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: 341.45 | Molecular Weight (Monoisotopic): 341.1991 | AlogP: 3.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -0.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):