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ID: ALA1735822
Max Phase: Preclinical
Molecular Formula: C26H24N2O6
Molecular Weight: 460.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1OC
Standard InChI: InChI=1S/C26H24N2O6/c1-31-23-10-9-17(14-24(23)32-2)11-12-27-25(29)16-34-26(30)19-15-21(22-8-5-13-33-22)28-20-7-4-3-6-18(19)20/h3-10,13-15H,11-12,16H2,1-2H3,(H,27,29)
Standard InChI Key: KCQUFUZXRXPCRX-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: 460.49 | Molecular Weight (Monoisotopic): 460.1634 | AlogP: 4.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.34 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):