| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644003
Max Phase: Preclinical
Molecular Formula: C27H33N7O3
Molecular Weight: 503.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CCC(=O)O)cnc1N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
Standard InChI: InChI=1S/C27H33N7O3/c1-19-12-20(6-7-25(36)37)15-29-26(19)33-8-10-34(11-9-33)27-30-16-23(17-31-27)22-5-3-4-21(13-22)18-32(2)24(35)14-28/h3-5,12-13,15-17H,6-11,14,18,28H2,1-2H3,(H,36,37)
Standard InChI Key: QDGSBIRQNOGSOH-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: 503.61 | Molecular Weight (Monoisotopic): 503.2645 | AlogP: 2.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 128.78 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.15 | CX Basic pKa: 8.13 | CX LogP: 0.03 | CX LogD: 0.09 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.45 | Np Likeness Score: -1.07 |
References
| 1. (2014) Glycine compound, |
Source
Source(1):