| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644011
Max Phase: Preclinical
Molecular Formula: C21H22N6O
Molecular Weight: 374.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1cccc(-c2cnc(N3Cc4cccnc4C3)nc2)c1)C(=O)CN
Standard InChI: InChI=1S/C21H22N6O/c1-26(20(28)9-22)12-15-4-2-5-16(8-15)18-10-24-21(25-11-18)27-13-17-6-3-7-23-19(17)14-27/h2-8,10-11H,9,12-14,22H2,1H3
Standard InChI Key: PFHNADXHZMQLMB-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: 374.45 | Molecular Weight (Monoisotopic): 374.1855 | AlogP: 1.98 | #Rotatable Bonds: 5 |
| 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: 1.07 | CX LogD: 0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.24 |
References
| 1. (2014) Glycine compound, |
Source
Source(1):