| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644018
Max Phase: Preclinical
Molecular Formula: C25H27ClN6O3
Molecular Weight: 494.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN
Standard InChI: InChI=1S/C25H27ClN6O3/c1-30(23(33)13-27)16-17-3-2-4-18(11-17)20-14-28-25(29-15-20)32-9-7-31(8-10-32)22-6-5-19(24(34)35)12-21(22)26/h2-6,11-12,14-15H,7-10,13,16,27H2,1H3,(H,34,35)
Standard InChI Key: WUPBTBRKQPXTEW-UHFFFAOYSA-N
Associated Targets(Human)
Amine oxidase, copper containing 450 Activities
Associated Targets(non-human)
Amine oxidase, copper containing 122 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 494.98 | Molecular Weight (Monoisotopic): 494.1833 | AlogP: 2.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.89 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.54 | CX Basic pKa: 8.13 | CX LogP: 0.47 | CX LogD: 0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -1.42 |
References
| 1. (2014) Glycine compound, |
Source
Source(1):