| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644008
Max Phase: Preclinical
Molecular Formula: C21H28N4O2
Molecular Weight: 368.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(c2ccc(-c3cccc(CN(C)C(=O)CN)c3)cn2)C[C@H](C)O1
Standard InChI: InChI=1S/C21H28N4O2/c1-15-12-25(13-16(2)27-15)20-8-7-19(11-23-20)18-6-4-5-17(9-18)14-24(3)21(26)10-22/h4-9,11,15-16H,10,12-14,22H2,1-3H3/t15-,16+
Standard InChI Key: LXVCULZUKZONSR-IYBDPMFKSA-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: 368.48 | Molecular Weight (Monoisotopic): 368.2212 | AlogP: 2.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 1.96 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.88 | Np Likeness Score: -1.60 |
References
| 1. (2014) Glycine compound, |
Source
Source(1):