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ID: ALA1731392
Max Phase: Preclinical
Molecular Formula: C25H22N2O5
Molecular Weight: 430.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)CCOC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
Standard InChI: InChI=1S/C25H22N2O5/c1-30-18-10-8-17(9-11-18)16-26-24(28)12-14-32-25(29)20-15-22(23-7-4-13-31-23)27-21-6-3-2-5-19(20)21/h2-11,13,15H,12,14,16H2,1H3,(H,26,28)
Standard InChI Key: YUMJBOISZFFMHJ-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 Activities
SUMO E1/E2 116 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: 430.46 | Molecular Weight (Monoisotopic): 430.1529 | AlogP: 4.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.35 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.33 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):