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ID: ALA1736753
Max Phase: Preclinical
Molecular Formula: C25H20N2O6
Molecular Weight: 444.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(CNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
Standard InChI: InChI=1S/C25H20N2O6/c1-31-24(29)17-10-8-16(9-11-17)14-26-23(28)15-33-25(30)19-13-21(22-7-4-12-32-22)27-20-6-3-2-5-18(19)20/h2-13H,14-15H2,1H3,(H,26,28)
Standard InChI Key: BHGQOQRWPQERHI-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: 444.44 | Molecular Weight (Monoisotopic): 444.1321 | AlogP: 3.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.28 | CX Basic pKa: 0.34 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):