| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644014
Max Phase: Preclinical
Molecular Formula: C24H28N6O
Molecular Weight: 416.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1cccc(-c2cnc(N3CCC(c4cccnc4)CC3)nc2)c1)C(=O)CN
Standard InChI: InChI=1S/C24H28N6O/c1-29(23(31)13-25)17-18-4-2-5-20(12-18)22-15-27-24(28-16-22)30-10-7-19(8-11-30)21-6-3-9-26-14-21/h2-6,9,12,14-16,19H,7-8,10-11,13,17,25H2,1H3
Standard InChI Key: RAJBHCBHSBOWCA-UHFFFAOYSA-N
Associated Targets(Human)
Amine oxidase, copper containing 450 Activities
Associated Targets(non-human)
Amine oxidase, copper containing 122 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: 416.53 | Molecular Weight (Monoisotopic): 416.2325 | AlogP: 2.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 1.78 | CX LogD: 0.97 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.66 | Np Likeness Score: -1.34 |
References
| 1. (2014) Glycine compound, |
Source
Source(1):