| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644013
Max Phase: Preclinical
Molecular Formula: C23H26ClN7O
Molecular Weight: 451.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1cccc(-c2cnc(N3CCN(c4ncccc4Cl)CC3)nc2)c1)C(=O)CN
Standard InChI: InChI=1S/C23H26ClN7O/c1-29(21(32)13-25)16-17-4-2-5-18(12-17)19-14-27-23(28-15-19)31-10-8-30(9-11-31)22-20(24)6-3-7-26-22/h2-7,12,14-15H,8-11,13,16,25H2,1H3
Standard InChI Key: BBDPFGPPTUKKBZ-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: 451.96 | Molecular Weight (Monoisotopic): 451.1887 | AlogP: 2.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 2.45 | CX LogD: 1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -1.62 |
References
| 1. (2014) Glycine compound, |
Source
Source(1):