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ID: ALA1731605
Max Phase: Preclinical
Molecular Formula: C23H17ClN2O4
Molecular Weight: 420.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H17ClN2O4/c24-16-9-7-15(8-10-16)13-25-22(27)14-30-23(28)18-12-20(21-6-3-11-29-21)26-19-5-2-1-4-17(18)19/h1-12H,13-14H2,(H,25,27)
Standard InChI Key: JADGLVYNRHIESM-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: 420.85 | Molecular Weight (Monoisotopic): 420.0877 | AlogP: 4.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.28 | CX Basic pKa: 0.34 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):