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ID: ALA1376166
Max Phase: Preclinical
Molecular Formula: C21H24N4O4
Molecular Weight: 396.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccccc2)CC1
Standard InChI: InChI=1S/C21H24N4O4/c26-21(24-10-8-22(9-11-24)17-4-2-1-3-5-17)19-16-18(25(27)28)6-7-20(19)23-12-14-29-15-13-23/h1-7,16H,8-15H2
Standard InChI Key: MPQDFTLAQDFNLN-UHFFFAOYSA-N
Associated Targets(Human)
BJ 6930 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Paired box protein Pax-8 1910 Activities
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Nuclear receptor subfamily 0 group B member 1 493 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: 396.45 | Molecular Weight (Monoisotopic): 396.1798 | AlogP: 2.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.42 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):